Dataset Viewer
id
int64 553
295M
| buildingblock1_smiles
stringclasses 271
values | buildingblock2_smiles
stringclasses 693
values | buildingblock3_smiles
stringclasses 866
values | molecule_smiles
stringlengths 44
121
| protein_name
stringclasses 3
values | binds
int64 0
1
|
|---|---|---|---|---|---|---|
33,207,177
|
COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC
|
Cl.Cl.NCc1nnc2n1CCOCC2
|
COC(=O)c1nc(Cl)c(Cl)nc1N
|
COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1
|
BRD4
| 0
|
210,486,335
|
O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COC1(CN)CCOC1.Cl
|
CCC1=NN(Cc2ccccc2C)C(=O)C1CCN
|
CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(OC)CCOC2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1
|
sEH
| 0
|
156,336,534
|
O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCC(=O)NCc1ccncc1
|
NCc1ccccc1CN1CCCC1=O
|
O=C(CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)NCc1ccncc1
|
BRD4
| 0
|
208,609,505
|
O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCc1ncc[nH]1
|
Nc1cc(=O)[nH]c(=O)[nH]1
|
O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1
|
sEH
| 0
|
48,676,888
|
Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1
|
NCC1(O)CCCC1
|
CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1
|
Cc1cc(Br)c(Nc2nc(NCC3(O)CCCC3)nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)n2)c(C(=O)N[Dy])c1
|
HSA
| 0
|
276,769,078
|
O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21
|
CC(C)Cn1cnc2c(N)nc3ccccc3c21
|
CCN(CCCN)S(C)(=O)=O
|
CCN(CCCNc1nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1)S(C)(=O)=O
|
HSA
| 0
|
146,850,743
|
O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1cc(F)c(F)c(F)c1
|
Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12
|
O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1
|
sEH
| 0
|
212,398,251
|
O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1nc(-c2cccnc2)cs1
|
Nc1ccncc1[N+](=O)[O-]
|
O=C(N[Dy])c1c(Cl)cccc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2ccncc2[N+](=O)[O-])n1
|
BRD4
| 0
|
234,487,018
|
O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
|
COc1cc(N)ccn1
|
COCc1ccccc1CN
|
COCc1ccccc1CNc1nc(Nc2ccnc(OC)c2)nc(N2CC(C(=O)N[Dy])C2)n1
|
HSA
| 0
|
72,601,682
|
O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cn1nccc1CN
|
Cl.Cl.NCC1(c2ccncc2)CC1
|
Cn1nccc1CNc1nc(NCC2(c3ccncc3)CC2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1
|
sEH
| 0
|
290,650,399
|
O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21
|
Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
Nc1ncnc(Cl)c1Cl
|
O=C(N[Dy])[C@H]1CCN1c1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ncnc(Cl)c2Cl)n1
|
HSA
| 0
|
88,094,678
|
O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1ccc([N+](=O)[O-])cn1
|
Cl.NCc1cc2ccccc2[nH]c1=O
|
O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccc([N+](=O)[O-])cn2)n1
|
sEH
| 0
|
175,567,101
|
O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1
|
Cl.NCc1ccc(-c2nnn[nH]2)cc1
|
CN1CCO[C@@H](CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1
|
BRD4
| 0
|
167,547,928
|
O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
|
Nc1cc(Cl)cnc1Cl
|
Nc1ccc2cn[nH]c2c1
|
O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3cc(Cl)cnc3Cl)n2)c1
|
HSA
| 0
|
204,779,198
|
O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
|
Nc1nc(Cl)ncc1Cl
|
NCc1ccc(NC(=O)c2ccco2)cc1
|
O=C(Nc1ccc(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3nc(Cl)ncc3Cl)n2)cc1)c1ccco1
|
sEH
| 0
|
244,167,560
|
O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
|
CCS(=O)CCN.Cl
|
NCc1cc2c(s1)CCSC2
|
CCS(=O)CCNc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1
|
sEH
| 0
|
126,027,931
|
O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
NCC1(O)CCSC1
|
Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-]
|
O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)CCSC2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1
|
HSA
| 0
|
139,254,589
|
O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21
|
Nc1ccc(Cl)c(F)c1
|
N#Cc1ccc(N)cc1
|
N#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1
|
HSA
| 0
|
210,474,197
|
O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COC(C)(CCN)OC
|
Cc1cc(Cl)nc(Cl)c1N
|
COC(C)(CCNc1nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)nc(Nc2c(C)cc(Cl)nc2Cl)n1)OC
|
sEH
| 0
|
179,030,465
|
O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1cc(F)ncc1CN
|
Cl.Cn1nnc(CN)c1C(F)F
|
Cc1cc(F)ncc1CNc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1
|
sEH
| 0
|
219,208,842
|
O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COCCNC(=O)CN.Cl
|
COC(=O)c1sccc1N
|
COCCNC(=O)CNc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2ccsc2C(=O)OC)n1
|
BRD4
| 0
|
166,845,565
|
O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21
|
CN1CCN(Cc2cccc(N)c2)CC1
|
Nc1cn2nc(Cl)ccc2n1
|
CN1CCN(Cc2cccc(Nc3nc(Nc4cn5nc(Cl)ccc5n4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)c2)CC1
|
HSA
| 0
|
169,497,242
|
O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCCn1cnc2sccc2c1=O
|
N#Cc1ccc(N)cc1C(F)(F)F
|
N#Cc1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1C(F)(F)F
|
sEH
| 0
|
119,545,322
|
O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
NCc1cc(-c2ccccc2)[nH]n1
|
CC(C)(C)c1ocnc1CN.Cl
|
CC(C)(C)c1ocnc1CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1
|
sEH
| 0
|
94,102,506
|
O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1ccnc(Cl)c1N
|
COC(=O)c1nccnc1N
|
COC(=O)c1nccnc1Nc1nc(Nc2c(C)ccnc2Cl)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1
|
BRD4
| 0
|
257,870,639
|
O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1
|
NCC1CCN(c2ccncc2)CC1
|
NCCc1nccc(C2CC2)n1
|
O=C(C[C@@H](Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCC2CCN(c3ccncc3)CC2)n1)c1ccc(Cl)cc1)N[Dy]
|
sEH
| 0
|
90,009,380
|
O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.Nc1ccc2cccnc2c1
|
COC(=O)c1nc(N)sc1Br
|
COC(=O)c1nc(Nc2nc(Nc3ccc4cccnc4c3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)sc1Br
|
sEH
| 0
|
264,797,158
|
O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
|
CC(CN)S(N)(=O)=O.Cl
|
CN1CC2(CCC1CN)CC2.Cl.Cl
|
CC(CNc1nc(NCC2CCC3(CC3)CN2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)S(N)(=O)=O
|
HSA
| 0
|
215,373,335
|
O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
NCC1(O)CCSC1
|
N#Cc1ccc(N)cc1C(F)(F)F
|
N#Cc1ccc(Nc2nc(NCC3(O)CCSC3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)cc1C(F)(F)F
|
sEH
| 0
|
62,770,408
|
Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
|
Cl.NCc1nnc(-c2ccncc2)[nH]1
|
Cl.NC[C@@H]1CCCO1
|
Cn1cc(C[C@@H](Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NC[C@@H]3CCCO3)n2)C(=O)N[Dy])c2ccccc21
|
HSA
| 0
|
148,607,841
|
O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1nccnc1N
|
Cn1ccc2cc(N)ccc21
|
Cc1nccnc1Nc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1
|
BRD4
| 0
|
234,501,099
|
O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
|
COc1ccc(N)c(Cl)c1
|
Nc1ccc2c(c1)CC(=O)N2
|
COc1ccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N3CC(C(=O)N[Dy])C3)n2)c(Cl)c1
|
BRD4
| 0
|
278,041,541
|
O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
|
COCc1ccc(N)cc1
|
Nc1nccc(Cl)n1
|
COCc1ccc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3nccc(Cl)n3)n2)cc1
|
sEH
| 0
|
55,120,817
|
Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1
|
COC(=O)c1cc(N)cc(O)c1
|
COC(=O)c1cc(O)cc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1
|
sEH
| 0
|
172,613,261
|
O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCCN1CCS(=O)CC1
|
Nc1ccc(F)cc1F
|
O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2ccc(F)cc2F)n1
|
sEH
| 0
|
116,034,665
|
O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCC1CC(=O)N(Cc2ccccc2)C1
|
Nc1cnc(Cl)cn1
|
O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2cnc(Cl)cn2)n1
|
sEH
| 0
|
251,155,740
|
O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCC1Cc2ccccc2C1
|
C[Si](C)(C)C#Cc1ccc(N)cn1
|
C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3Cc4ccccc4C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cn1
|
BRD4
| 0
|
32,168,845
|
COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1
|
Cl.NCC1CCOCC12CCCC2
|
Cc1nncn1CCCN.Cl
|
COc1cc(Nc2nc(NCCCn3cnnc3C)nc(NCC3CCOCC34CCCC4)n2)c(C(=O)N[Dy])c(OC)c1
|
HSA
| 0
|
10,119,134
|
C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
CS(=O)(=O)c1cccc(N)c1
|
Nc1nc2ccc(Cl)cc2o1
|
C=CC[C@H](Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy]
|
sEH
| 0
|
48,695,657
|
Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1
|
NCCC(=O)N1CCN(c2ccccn2)CC1
|
Nc1nc2cccc(Br)n2n1
|
Cc1cc(Br)c(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3nc4cccc(Br)n4n3)n2)c(C(=O)N[Dy])c1
|
sEH
| 0
|
18,646,642
|
CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
CCOc1ccnc(N)c1
|
C=CCOC(C)CN
|
C=CCOC(C)CNc1nc(Nc2cc(OCC)ccn2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1
|
HSA
| 0
|
189,892,480
|
O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21
|
CSSCCN.Cl
|
CCOC(=O)c1cnc(N)[nH]1
|
CCOC(=O)c1cnc(Nc2nc(NCCSSC)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)[nH]1
|
HSA
| 0
|
48,563,144
|
Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1
|
Cl.NCCc1cc(Br)c(Br)s1
|
Cc1cccc2oc(CCN)nc12.Cl.Cl
|
Cc1cc(Br)c(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NCCc3cc(Br)c(Br)s3)n2)c(C(=O)N[Dy])c1
|
sEH
| 0
|
174,612,309
|
O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COc1nc(Br)ccc1N
|
Cc1ccnc(N)c1
|
COc1nc(Br)ccc1Nc1nc(Nc2cc(C)ccn2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1
|
BRD4
| 0
|
178,248,215
|
O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCc1cscc1C(F)(F)F
|
Cc1nn(CCN)c(C)c1Cl
|
Cc1nn(CCNc2nc(NCc3cscc3C(F)(F)F)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c(C)c1Cl
|
sEH
| 0
|
39,497,962
|
COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
|
COc1cccc(-c2cc(N)on2)c1
|
Cl.NCc1cnc(Cl)s1
|
COc1cccc(-c2cc(Nc3nc(NCc4cnc(Cl)s4)nc(Nc4cccc(OC)c4C(=O)N[Dy])n3)on2)c1
|
HSA
| 0
|
28,099,611
|
COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
|
Nc1cc(Cl)nnc1Cl
|
Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12
|
COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c1
|
BRD4
| 0
|
210,561,861
|
O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COc1cnc(N)cn1
|
N#Cc1ccccc1N
|
COc1cnc(Nc2nc(Nc3ccccc3C#N)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1
|
BRD4
| 0
|
12,146,438
|
CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
CNC(=O)C(O)CN.Cl
|
CN1CCN(Cc2cccc(N)c2)CC1
|
CNC(=O)C(O)CNc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1
|
sEH
| 0
|
288,708,253
|
O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21
|
Nc1noc2ccc(F)cc12
|
COc1ccc(C)nc1CN.Cl.Cl
|
COc1ccc(C)nc1CNc1nc(Nc2noc3ccc(F)cc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1
|
HSA
| 0
|
224,011,760
|
O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21
|
Cl.NCc1nnc(-c2ccncc2)[nH]1
|
COc1ncccc1N
|
COc1ncccc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1
|
sEH
| 0
|
164,845,004
|
O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1c(N)cccc1F
|
Nc1ccsc1.O=C(O)C(=O)O
|
Cc1c(F)cccc1Nc1nc(Nc2ccsc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1
|
sEH
| 0
|
7,502,297
|
C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
Nc1ccc2c(c1)oc1ccccc12
|
CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl
|
C=CCC(Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(Nc2ccc3c(c2)oc2ccccc23)n1)C(=O)N[Dy]
|
sEH
| 0
|
204,320,699
|
O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
|
Cl.NCCC1CC2(CCC2)CO1
|
Cl.NCc1nc2ccccc2o1
|
O=C(N[Dy])c1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCc3nc4ccccc4o3)n2)ccc1[N+](=O)[O-]
|
sEH
| 0
|
148,588,676
|
O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1cnc(Cl)nc1N
|
Nc1cc(F)ccn1
|
Cc1cnc(Cl)nc1Nc1nc(Nc2cc(F)ccn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1
|
sEH
| 0
|
84,396,263
|
O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCc1nc(-c2ccncc2)no1
|
Cc1ccc(F)c(N)c1
|
Cc1ccc(F)c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3nc(-c4ccncc4)no3)n2)c1
|
sEH
| 0
|
264,124,174
|
O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCCN1CCS(=O)CC1
|
CC(C)c1nc(N)sc1Br
|
CC(C)c1nc(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)sc1Br
|
HSA
| 0
|
20,972,850
|
CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
COc1ccc(O)c(N)c1
|
Nc1cc(=O)[nH]c(=O)[nH]1
|
CCCCC(Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2cc(OC)ccc2O)n1)C(=O)N[Dy]
|
BRD4
| 0
|
98,217,039
|
O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CNC(=O)c1ccc(N)cc1F
|
Cl.NCCc1cc(Br)c(Br)s1
|
CNC(=O)c1ccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1F
|
BRD4
| 0
|
117,284,812
|
O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
N#Cc1ncc(N)cc1C(F)(F)F
|
Cc1nc(CCN)sc1C
|
Cc1nc(CCNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)sc1C
|
HSA
| 0
|
164,825,408
|
O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CS(=O)CCCCN
|
CN1CCN(c2ccc(N)cc2F)CC1
|
CN1CCN(c2ccc(Nc3nc(NCCCCS(C)=O)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)cc2F)CC1
|
sEH
| 0
|
214,581,484
|
O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1nc(Cl)cc(Cl)n1
|
Nc1cc(=O)[nH]c(=O)[nH]1
|
O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1
|
HSA
| 0
|
278,340,140
|
O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
|
Cl.Cl.NCc1nnc2n1CCOCC2
|
NCCC(O)C1CCCC1
|
O=C(Cc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nnc4n3CCOCC4)n2)cc1)N[Dy]
|
sEH
| 0
|
222,859,040
|
O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21
|
Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O
|
Nc1nc(-c2ccccc2Cl)cs1
|
O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(Nc4nc(-c5ccccc5Cl)cs4)n3)n2)cc1
|
sEH
| 0
|
249,804,156
|
O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
|
CS(=O)CCCCN
|
Cl.Cl.NCCC(=O)Nc1ccncc1
|
CS(=O)CCCCNc1nc(NCCC(=O)Nc2ccncc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1
|
BRD4
| 0
|
201,671,501
|
O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CCOC(CN)CN(C)C
|
Nc1ccc2nccnc2c1
|
CCOC(CNc1nc(Nc2ccc3nccnc3c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1)CN(C)C
|
sEH
| 0
|
231,461,250
|
O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCc1cc2n(n1)CCCO2
|
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
|
O=C(N[Dy])c1cnc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)s1
|
BRD4
| 0
|
23,595,279
|
CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21
|
N#Cc1cncnc1N
|
COC(=O)Cc1nc(N)sc1C
|
CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2nc(CC(=O)OC)c(C)s2)nc(Nc2ncncc2C#N)n1
|
BRD4
| 0
|
104,313,032
|
O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
NCc1ccccc1CS(=O)(=O)N1CCOCC1
|
C#Cc1ccc(N)cc1
|
C#Cc1ccc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cc1
|
sEH
| 0
|
178,228,334
|
O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCc1cc2ccccc2[nH]c1=O
|
Nc1ncc[nH]c1=O
|
O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ncc[nH]c2=O)n1
|
sEH
| 0
|
95,879,245
|
O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
C=C1CCC(CN)CC1.Cl
|
CCC(CN)Oc1ccccc1C.Cl
|
C=C1CCC(CNc2nc(NCC(CC)Oc3ccccc3C)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CC1
|
HSA
| 0
|
69,424,460
|
N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
|
NCC[C@@H]1COC[C@H]1O
|
Nc1nncs1
|
N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3nncs3)n2)cc1
|
sEH
| 0
|
119,756,104
|
O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1ccncc1Cl
|
Nc1ccncc1[N+](=O)[O-]
|
O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2ccncc2Cl)nc(Nc2ccncc2[N+](=O)[O-])n1
|
HSA
| 0
|
168,668,422
|
O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
|
Nc1ccc(CC2COC(=O)N2)cc1
|
COC(=O)c1sc(C)cc1N
|
COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1
|
HSA
| 0
|
213,594,237
|
O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CC(CN)Oc1ccc(Cl)cc1
|
CC1(C)CC(CN)C(C)(C)O1
|
CC(CNc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1
|
BRD4
| 0
|
183,818,098
|
O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21
|
NCCc1ccncc1F
|
NCCS(=O)Cc1ccccc1
|
O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccncc3F)nc(NCCS(=O)Cc3ccccc3)n2)cc1C(F)(F)F
|
HSA
| 0
|
38,654,491
|
COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCc1nnc(C2CCOC2)[nH]1
|
Nc1nnn[nH]1
|
COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nnn[nH]2)n1
|
HSA
| 0
|
282,729,731
|
O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.NCC12CC3CC(CC(C3)C1)C2
|
Cc1cnc(CN)o1.Cl
|
Cc1cnc(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3CSC[C@H]3C(=O)N[Dy])n2)o1
|
sEH
| 0
|
90,639,178
|
O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
COC1CCC(CCN)CC1
|
Nc1nccs1
|
COC1CCC(CCNc2nc(Nc3nccs3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)CC1
|
HSA
| 0
|
224,881,544
|
O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cc1sc(C)c(CN)c1Br.Cl
|
Cl.Cl.NCC#Cc1cccnc1
|
Cc1sc(C)c(CNc2nc(NCC#Cc3cccnc3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1Br
|
sEH
| 0
|
81,017,551
|
O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21
|
Cc1ccc(O)c(CN)n1.Cl.Cl
|
Nc1cc(F)cc(F)c1[N+](=O)[O-]
|
Cc1ccc(O)c(CNc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1
|
HSA
| 0
|
75,072,724
|
O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1cccc2[nH]ccc12
|
Cn1nccc1[C@@H]1OCC[C@H]1CN
|
Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2cccc3[nH]ccc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1
|
HSA
| 0
|
48,088,193
|
Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1
|
CN1CCN(C(=O)CN)CC1
|
NCC(c1cccc(F)c1)N1CCOCC1
|
Cc1cc(Br)c(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(NCC(c3cccc(F)c3)N3CCOCC3)n2)c(C(=O)N[Dy])c1
|
sEH
| 0
|
79,338,698
|
O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21
|
Nc1ccc(Cl)c(F)c1
|
Cc1nn(C)c2ncc(CN)cc12.Cl
|
Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(Cl)c(F)c4)nc(NC4(C(=O)N[Dy])CCCCC4)n3)cc12
|
sEH
| 0
|
52,492,454
|
Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21
|
COC(=O)c1nc(Cl)c(Cl)nc1N
|
NCC1(Cc2ccccc2)CC1
|
COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1
|
sEH
| 0
|
157,600,680
|
O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
N#Cc1ncc(N)cc1C(F)(F)F
|
CCON(CC)C(=O)CN.Cl
|
CCON(CC)C(=O)CNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1
|
BRD4
| 0
|
244,855,609
|
O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
|
NCc1ccccc1CS(=O)(=O)N1CCOCC1
|
Cc1cc([N+](=O)[O-])c(Cl)cc1N
|
Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1
|
HSA
| 0
|
60,676,229
|
Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O
|
NCC1CCC2CC2C1
|
CN(C)C(CN)c1ccco1
|
Cc1cccc(Nc2nc(NCC3CCC4CC4C3)nc(NCC(c3ccco3)N(C)C)n2)c1C(=O)N[Dy]
|
sEH
| 0
|
109,032,345
|
O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CCC(C)(O)CCN
|
Nc1nc2cc(Br)ccn2n1
|
CCC(C)(O)CCNc1nc(Nc2nc3cc(Br)ccn3n2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1
|
BRD4
| 0
|
53,408,941
|
Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C
|
CC(=O)c1cccc(N)c1
|
Cc1c(N)cccc1Br
|
CC(=O)c1cccc(Nc2nc(Nc3cccc(Br)c3C)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)c1
|
HSA
| 0
|
236,573,626
|
O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
|
CN1CCN(Cc2cccc(N)c2)CC1
|
COC(=O)c1cc(N)cc(F)c1
|
COC(=O)c1cc(F)cc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1
|
HSA
| 0
|
139,366,771
|
O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21
|
Nc1ccnc(Cl)c1
|
NCc1ccc(Oc2cccnc2)c(F)c1
|
O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccnc(Cl)c2)n1
|
HSA
| 0
|
190,457,851
|
O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21
|
Nc1ccc(-n2cncn2)cc1
|
Cc1ccc(N)nn1
|
Cc1ccc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)nn1
|
HSA
| 0
|
21,261,386
|
CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
Cl.NCC1CC12CCOCC2
|
Cc1cccc2sc(N)nc12
|
CCCCC(Nc1nc(NCC2CC23CCOCC3)nc(Nc2nc3c(C)cccc3s2)n1)C(=O)N[Dy]
|
sEH
| 0
|
101,369,403
|
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
CC(CN)N1CCC1
|
Cl.NCc1ncon1
|
CC(CNc1nc(NCc2ncon2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)N1CCC1
|
BRD4
| 0
|
131,467,707
|
O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
|
NCC1(CO)CCOC1
|
CC(CCN)S(C)=O
|
CC(CCNc1nc(NCC2(CO)CCOC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)S(C)=O
|
BRD4
| 0
|
155,234,731
|
O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cn1nnc(CN)c1C(F)F
|
CSSCCN.Cl
|
CSSCCNc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1
|
HSA
| 0
|
169,710,474
|
O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
|
Nc1cc(-c2cccc(Br)c2)no1
|
Cc1nc(Cl)c(N)c(Cl)n1
|
Cc1nc(Cl)c(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(Cl)n1
|
BRD4
| 0
|
239,438,542
|
O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1
|
Nc1cc(Br)ccn1
|
Cc1cc(CN)c(C)o1
|
Cc1cc(CNc2nc(Nc3cc(Br)ccn3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)c(C)o1
|
HSA
| 0
|
287,041,062
|
O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21
|
Cl.Cl.NCc1cncc(F)c1
|
Cl.Cn1cc(CN)c(Br)n1
|
Cn1cc(CNc2nc(NCc3cncc(F)c3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c(Br)n1
|
BRD4
| 0
|
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