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 |
|---|---|---|---|---|---|---|
81,252,186 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NC[C@@H]2CCCO2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | BRD4 | 0 |
160,287,156 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cn1c(=O)cc(N)[nH]c1=O | CN(C)C1(CNc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)CCSC1 | BRD4 | 0 |
167,384,035 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 0 |
153,364,920 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | O=C(O)c1c(I)c(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3c4ccccc4nc4ccccc34)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
226,362,718 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(Nc4c5ccccc5nc5ccccc45)n3)nc2c1 | HSA | 0 |
234,862,569 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(N3CC(C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
18,213,131 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCNC(=O)c1cccnc1 | Nc1ccc2nccnc2c1 | CC(C)CC(Nc1nc(NCCNC(=O)c2cccnc2)nc(Nc2ccc3nccnc3c2)n1)C(=O)N[Dy] | sEH | 0 |
16,260,025 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccnc(Cl)n1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3ccnc(Cl)n3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)C(C)O1 | HSA | 0 |
193,781,442 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
61,973,570 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | sEH | 0 |
62,321,150 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COCC1(CN)CCCCC1 | Cl.Cl.NCC(=O)Nc1nccs1 | COCC1(CNc2nc(NCC(=O)Nc3nccs3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)CCCCC1 | sEH | 0 |
246,171,269 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1cc[nH]n1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc[nH]n2)nc(Nc2nc(Cl)ccc2Cl)n1)N[Dy] | sEH | 0 |
251,747,656 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cn1nnc(N)n1 | CC1=CCN(CCNc2nc(Nc3nnn(C)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | HSA | 0 |
75,271,166 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCCCN(CC)S(C)(=O)=O)nc(NC4(C(=O)N[Dy])CC4)n3)nc2)CC1 | sEH | 0 |
207,876,551 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC(c4cccc(F)c4)N4CCOCC4)nc(Nc4cc(N5CCCC5)ccn4)n3)c2O)c1 | sEH | 0 |
85,068,453 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC1(OC)CC(CN)C1 | CCN(CCCNc1nc(NCC2CC(OC)(OC)C2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)S(C)(=O)=O | BRD4 | 0 |
238,294,729 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
133,783,809 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cc(F)ccn3)n2)c(Br)c1 | BRD4 | 0 |
293,058,501 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ncco2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
34,304,809 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1nnc(CN)c1C(F)F | Cc1[nH][nH]c(=O)c1CCN | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(NCc3nnn(C)c3C(F)F)n2)c1 | HSA | 0 |
183,245,115 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.NCCc1ccno1 | COC1(C(F)(F)CNc2nc(NCCc3ccno3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)CCOCC1 | BRD4 | 0 |
196,475,773 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cc1nc(CCN)sc1C | Cc1cc(Nc2nc(NCCc3nc(C)c(C)s3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
233,976,158 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1cccs1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cccs3)nc(N3CCC(C(=O)N[Dy])C3)n2)s1 | sEH | 0 |
269,724,004 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(F)c1 | HSA | 0 |
49,440,219 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | NCC1CCCn2ccnc21 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2c(C)ccnc2Cl)n1 | BRD4 | 0 |
146,083,334 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | COc1ncc(N)cc1C(F)(F)F | CCN1C(=O)C[C@H](CNc2nc(Nc3cnc(OC)c(C(F)(F)F)c3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | sEH | 0 |
82,123,131 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1ccnc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | BRD4 | 0 |
60,281,814 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(N)cc(F)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cc(F)cc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
91,748,316 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.Cl.NCc1ccncc1C(F)(F)F | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
178,422,532 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 0 |
213,721,194 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1ccnc(-c2ccccc2)c1 | COC(=O)c1cc(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
111,788,365 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ncon3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | HSA | 0 |
294,038,962 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CCC#CCN | CCC#CCNc1nc(Nc2ccc3cnccc3c2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
63,751,629 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CC(CC(N)=O)CO1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n[nH]1 | BRD4 | 0 |
127,252,418 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc(Cl)nc2Cl)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
233,865,972 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | N#Cc1ncc(N)cc1C(F)(F)F | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(N2CCC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
254,552,441 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1cc(=O)[nH]c(=O)[nH]1 | N#Cc1cc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1F | sEH | 0 |
56,674,649 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(=O)SCCN.Cl | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(=O)SCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | sEH | 0 |
43,679,718 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCC(F)(F)C1CC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC(F)(F)C3CC3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1 | BRD4 | 0 |
3,575,547 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(NCc2ccc(NC(=O)c3ccco3)cc2)n1 | BRD4 | 0 |
192,511,887 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ccncn1 | O=C(CCNc1nc(Nc2ccncn2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)NC1CCCC1 | BRD4 | 0 |
140,457,770 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.NCc1ncon1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ncon2)nc(Nc2ccnc(Cl)n2)n1 | sEH | 0 |
248,682,858 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1cccnc1F | COc1ccccc1OCCCCNc1nc(Nc2cccnc2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
77,862,783 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1(Nc2nc(NCc3cn[nH]c3)nc(Nc3cnc(Cl)c(Cl)c3)n2)CCCC1 | BRD4 | 0 |
37,783,491 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(O)CCCC1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COc1ccc([C@H](Nc2nc(NCC3(O)CCCC3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
282,802,176 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCCc2ccno2)nc(NCc2ccc(CN3CCCC3=O)cc2)n1 | BRD4 | 0 |
141,202,293 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | NCc1sncc1Br | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NCc2sncc2Br)n1 | BRD4 | 0 |
85,888,017 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@H](Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(F)cn2)n1)C1CCCC1 | BRD4 | 0 |
219,872,140 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ccc2c(c1)CCC2=O | O=C1CCc2cc(Nc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4cnc(Cl)cc4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
104,053,550 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCC2C=CCC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
238,158,540 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1cnc2n1CCOC2 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(NCc4cnc5n4CCOC5)nc(NCC4(CC(=O)N[Dy])CCCCC4)n3)cc2)OC1(C)C | BRD4 | 0 |
59,562,000 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1cnccn1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2cnccn2)n1 | BRD4 | 0 |
158,361,742 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | NCC1CC2(CC2)CO1 | Cc1ccc(F)c(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
245,900,060 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(NCCCCN2CCCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
147,918,725 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(-c5ccccc5)[nH]n4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
200,359,380 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
21,669,248 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | Cl.NCc1cc(Br)no1 | CCCCC(Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
294,828,687 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
285,731,579 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | NCCCc1cc(=O)[nH][nH]1 | COc1cnc(CNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
186,300,386 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | NCCS(=O)Cc1ccccc1 | C#CCOc1ccc(CNc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)cc1 | sEH | 0 |
136,929,052 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | HSA | 0 |
202,926,164 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1nc2nc[nH]c2c(=O)[nH]1 | COc1cccc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1F | sEH | 0 |
261,564,316 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | NCc1nc2c(s1)CCCCC2 | CCC1COCCN1CCNc1nc(NCc2nc3c(s2)CCCCC3)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | HSA | 0 |
198,945,239 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cocn4)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
14,981,791 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCc1ccccc1N1CCOCC1 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3ccccc3N3CCOCC3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
201,685,868 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1cc(Br)ccn1 | CCSC1CCC1(O)CNc1nc(Nc2cc(Br)ccn2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
203,817,697 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | NCC1(CO)CC=CC1 | CC1CCCC(CNc2nc(NCC3(CO)CC=CC3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)O1 | HSA | 0 |
112,814,938 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(NCCNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1)c1cnccn1 | HSA | 0 |
39,396,320 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1cc(N)ccc1C | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(C)c(C(=O)OC)c4)nc(Nc4cccc(OC)c4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
77,100,759 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])C1(Nc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NCC3(N4CCOCC4)CCOCC3)n2)CCC1 | BRD4 | 0 |
51,048,606 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | COC1(CN)CCC1 | COC1(CNc2nc(Nc3ccc(O)cn3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)CCC1 | BRD4 | 0 |
214,857,850 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COCc1ccccc1CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
218,755,973 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cc(Cl)cnc3Cl)n2)c(C)[nH]1 | sEH | 0 |
21,925,512 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CN(C)c1cccnc1CN | Nc1[nH]c(=O)ncc1F | CCOc1cc(Nc2nc(NCc3ncccc3N(C)C)nc(Nc3[nH]c(=O)ncc3F)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
272,407,107 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc(F)cc1Cl | CC(C)(CNc1nc(Nc2ccc(F)cc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1)C(=O)N1CCCC1 | BRD4 | 0 |
127,648,622 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COC(=O)c1ccc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1O | sEH | 0 |
77,972,345 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1cc(F)cc(F)c1 | NC(=O)NCCNc1nc(Nc2cc(F)cc(F)c2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | sEH | 0 |
136,669,901 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2cc(=O)nc[nH]2)n1 | sEH | 0 |
127,595,118 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1cc(Cl)nnc1Cl | CCSC1CCC1(O)CNc1nc(Nc2cc(Cl)nnc2Cl)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
269,532,635 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1nc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ccc1Cl | sEH | 0 |
68,087,816 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.N#Cc1ccc(CN)nc1 | N#Cc1cncnc1N | N#Cc1ccc(CNc2nc(Nc3ccc(C#N)cc3C(=O)N[Dy])nc(Nc3ncncc3C#N)n2)nc1 | sEH | 0 |
45,333,884 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | N#Cc1ccc(N)cc1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2nc3ccccc3o2)nc(Nc2ccc(C#N)cc2)n1 | sEH | 0 |
153,613,776 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1n[nH]c2cc(Cl)ccc12 | C#CCOc1cccc(CNc2nc(Nc3c(I)cccc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1 | BRD4 | 0 |
26,346,890 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1scnc1N | COC(=O)c1nc(N)sc1Br | COC(=O)CC(Nc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(Nc2ncsc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
68,542,379 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2cnccc12 | Cl.Cl.NCCc1nc2c(s1)COCC2 | N#Cc1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3cccc4cnccc34)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
145,580,819 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)n1 | sEH | 0 |
44,510,606 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cn1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(O)cn2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 0 |
79,967,885 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cn1cc(C(F)F)c(CN)n1 | Cc1nc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(NC3(C(=O)N[Dy])CCOCC3)n2)ccc1[N+](=O)[O-] | sEH | 0 |
254,176,851 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ncc(F)cn1 | Cc1c(Br)cncc1CNc1nc(Nc2ncc(F)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
40,441,930 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COC(CN)C1CCCOC1 | CCSCCNc1nc(NCC(OC)C2CCCOC2)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | HSA | 0 |
4,391,623 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1c(N)ncnc1Cl | C#CC[C@H](Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(Nc2ncnc(Cl)c2OC)n1)C(=O)N[Dy] | HSA | 0 |
143,798,535 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
277,716,989 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cccc4cnccc34)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c(C)o1 | sEH | 0 |
89,851,007 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2nccn2-c2ccccc2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
14,780,787 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCCOCC(F)F | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCCOCC(F)F)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
138,358,207 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | NCC1CC2(CC2)CO1 | C#CCOc1ccc(CNc2nc(NCC3CC4(CC4)CO3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1 | HSA | 0 |
9,540,603 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1 | Cl.NCc1noc(C2CCOCC2)n1 | C=CC[C@@H](Nc1nc(NCc2cccnc2)nc(NCc2noc(C3CCOCC3)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
62,025,915 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1nnsc1CN | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2snnc2C)nc(Nc2cn[nH]c2)n1 | BRD4 | 0 |
242,897,955 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1nc(Cl)cc(Cl)n1 | COCOCCCN | COCOCCCNc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | BRD4 | 0 |
137,404,624 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | NCc1cn2cc(Cl)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4cn5cc(Cl)ccc5n4)nc(Nc4c(C(=O)N[Dy])ccc(Br)c4F)n3)ccc2n1 | HSA | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.