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 |
|---|---|---|---|---|---|---|
88,458,999 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1cc(-c2ccccc2)[nH]n1 | COC1CCC(CCNc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
16,444,987 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | N#Cc1ccc(N)cc1C(F)(F)F | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 0 |
142,720,281 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | CCOC(=O)c1sc(N)nc1C | C#Cc1cccc(Nc2nc(Nc3nc(C)c(C(=O)OCC)s3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1 | BRD4 | 0 |
119,550,046 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cn[nH]c1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2cn[nH]c2)n1 | HSA | 0 |
240,530,172 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2cc(CO)ccn2)n1)N[Dy] | BRD4 | 0 |
141,006,424 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COC1(CN)CCC1 | COC1(CNc2nc(NCC3CCNC(=O)C3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)CCC1 | HSA | 0 |
148,257,604 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CS(=O)(=O)NC(=O)CCN.Cl | CCC(CNc1nc(NCCC(=O)NS(C)(=O)=O)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
169,327,254 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Nc1ncnc2[nH]cnc12 | O=C(CNc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2ncnc3[nH]cnc23)n1)NCCN1CCOCC1 | BRD4 | 0 |
140,733,128 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | Nc1nnn[nH]1 | COC(=O)c1cnccc1Nc1nc(Nc2nnn[nH]2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
184,032,497 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
240,967,306 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.Cl.NCc1ccc2ccccc2n1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc3ccccc3n2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
258,906,915 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | N#Cc1cc(N)ccc1Cl | NC[C@@H]1CCC(=O)N1 | N#Cc1cc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)ccc1Cl | BRD4 | 0 |
188,304,658 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(F)cc3F)n2)c(C)o1 | HSA | 0 |
212,869,038 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1cn(-c2cc(Nc3nc(Nc4cccc(F)c4C(=O)N[Dy])nc(Nc4c(C#N)cnc5c(C#N)cnn45)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
130,418,254 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCCN3CC4CCC3C4)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cn1 | HSA | 0 |
276,239,042 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
31,507,967 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cccnc1[N+](=O)[O-] | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COc1cc(C(=O)N[Dy])c(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3cccnc3[N+](=O)[O-])n2)cn1 | sEH | 0 |
146,849,999 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)nn1C | sEH | 0 |
185,269,595 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | NCC1CN2CCN1CC2 | CC(CNc1nc(NCC2CN3CCN2CC3)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1)S(C)=O | sEH | 0 |
105,350,218 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCCC2CSC2)nc(Nc2nc3ccccc3s2)n1 | HSA | 0 |
66,567,142 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1cnc(SC)nc1N | C=CCOCCN | C=CCOCCNc1nc(Nc2nc(SC)ncc2C(=O)OCC)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
4,557,115 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1n[nH]c2c(F)c(F)ccc12 | C#CC[C@H](Nc1nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C(=O)N[Dy] | HSA | 0 |
123,354,813 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | CS(=O)(=O)c1ccc(N)cc1 | COc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
50,533,068 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1ccc(OC(F)F)cc1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2cnccc2C)n1 | BRD4 | 0 |
206,857,460 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC4(CO)CC=CC4)nc(Nc4ccc([N+](=O)[O-])cn4)n3)ccc2c1 | sEH | 0 |
124,174,551 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ncccc2CO)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
231,035,649 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC1(C)CC(CCNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)C(=O)N1 | BRD4 | 0 |
272,376,731 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCC1(F)CCOC1 | C=C(Cl)CNc1nc(NCC2(F)CCOC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
266,724,593 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc(Cl)cc2F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
247,660,450 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1ncnc2[nH]ncc12 | Cc1cc(Cl)nnc1Nc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
251,251,464 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3noc(C4CCOCC4)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)C1 | BRD4 | 0 |
88,104,580 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C1CCc2cc(Nc3nc(NCC4CCN(c5ccc(Br)cc5)C4)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
223,518,324 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1ncc(Cl)cc1Cl | COC(=O)c1cc(O)cc(Nc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3ncc(Cl)cc3Cl)n2)c1 | BRD4 | 0 |
115,873,272 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCc3nc(C)ccc3O)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
246,273,352 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)oc1C | HSA | 0 |
38,426,431 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(Br)nc3OC)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
204,736,677 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3cccnc3F)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
243,668,097 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCCS(=O)Cc1ccccc1 | N#Cc1ncc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1C(F)(F)F | BRD4 | 0 |
81,094,525 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | C=CCOCCCN | C=CCOCCCNc1nc(NCCN2CCS(=O)CC2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | HSA | 0 |
257,310,629 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | COc1cncc(N)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2cncc(OC)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 0 |
9,521,494 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(F)cc(F)c1 | N#Cc1ccc(N)cc1 | C=CC[C@@H](Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc(C#N)cc2)n1)C(=O)N[Dy] | HSA | 0 |
141,685,205 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC(CNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)S(C)=O | sEH | 0 |
181,677,729 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cccnc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
88,216,795 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Nc1cncnc1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2cncnc2)nc(Nc2nccc(Cl)n2)n1 | HSA | 0 |
98,622,611 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCC2CCOC3(CCOCC3)C2)n1 | sEH | 0 |
126,309,155 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cnccn2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
260,996,943 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCCNC(N)=O | Nc1cnc(Cl)cc1Cl | NC(=O)NCCNc1nc(Nc2cnc(Cl)cc2Cl)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 0 |
154,591,784 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | sEH | 0 |
279,617,008 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccccc2C#N)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
221,464,641 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1ccc(F)nc1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2cnccc2C(=O)N[Dy])n1 | BRD4 | 0 |
163,286,038 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCCC1CCOC1 | O=C(O)c1cc(Nc2nc(NCCC3CCOC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc(C(=O)N[Dy])c1 | HSA | 0 |
149,243,458 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(Nc2ncco2)nc(Nc2nc3ccccc3s2)n1 | HSA | 0 |
214,269,348 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2nc3ccccc3o2)nc(NCC(O)COc2ccccc2Br)n1 | BRD4 | 0 |
105,779,368 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCc1csc(=O)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3csc(=O)[nH]3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
168,006,988 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.NCc1nc2cc(F)ccc2o1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)nn1 | HSA | 0 |
19,987,525 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nnc1Cl | Nc1ccc2nsnc2c1 | CCC(C)C(Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2cc(C)c(Cl)nn2)n1)C(=O)N[Dy] | HSA | 0 |
67,133,430 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1nnc2ncccn12 | Nc1cnc(Cl)cc1Cl | N#Cc1ccc(C[C@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3cnc(Cl)cc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
282,500,482 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)c1C | HSA | 0 |
206,249,215 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1ccsc1.O=C(O)C(=O)O | Cc1c(F)cccc1Nc1nc(Nc2ccsc2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
221,322,151 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCc1cn(C(F)F)c2ccccc12 | CN1CCN(Cc2ccc(Nc3nc(NCc4cn(C(F)F)c5ccccc45)nc(Nc4cnccc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | HSA | 0 |
83,156,953 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C)c3)n2)c1 | HSA | 0 |
92,306,665 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | HSA | 0 |
93,156,319 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCC2C=CCC2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | HSA | 0 |
188,109,574 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ncncc3C#N)n2)n1 | HSA | 0 |
59,385,532 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCc1ccon1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccon2)nc(NCC2(F)CCOC2)n1 | HSA | 0 |
85,500,994 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CC1 | HSA | 0 |
237,444,092 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 0 |
33,677,434 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cccc2ncccc12 | COCOCCCN | COCOCCCNc1nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
243,701,708 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCC2CCC(F)(F)CC2)n1)N[Dy] | sEH | 0 |
201,141,857 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ncnc(Cl)c3Cl)n2)c1F | sEH | 0 |
56,250,468 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1ccc2cc(N)ccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3ccc4c(ccn4C)c3)n2)cc1 | BRD4 | 0 |
203,141,375 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4ccc5ccccc5n4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)cn2)CC1 | sEH | 0 |
240,996,757 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | NCc1cnc(-c2ccccc2)o1 | COCc1ccc(Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cc1 | HSA | 0 |
84,299,188 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Nc1ccc2c(c1)CNC2=O | Cc1ccnc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | HSA | 0 |
133,742,247 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NCc3ccnc(-n4cncn4)c3)n2)c(Br)c1 | BRD4 | 0 |
125,217,245 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2cncc(Cl)n2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
89,323,304 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cncc(Cl)n1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(Nc2cncc(Cl)n2)nc(Nc2ncncc2Br)n1 | sEH | 0 |
192,501,817 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cc1C(F)(F)F | HSA | 0 |
140,822,579 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCCCCOc3ccccc3OC)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)c1 | sEH | 0 |
107,044,443 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1cccc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
39,614,351 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1ccc(N)cc1Br | Cc1nncn1CCCN.Cl | COc1cccc(Nc2nc(NCCCn3cnnc3C)nc(Nc3ccc(C)c(Br)c3)n2)c1C(=O)N[Dy] | sEH | 0 |
230,743,436 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Nc1nc[nH]n1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2nc[nH]n2)n1 | sEH | 0 |
96,401,192 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1F | sEH | 0 |
112,487,732 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cl.Cl.NCCCN1CCNC(=O)C1 | COc1cccc(-c2cc(Nc3nc(NCCCN4CCNC(=O)C4)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)on2)c1 | sEH | 0 |
98,099,720 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1)N1CCC1 | sEH | 0 |
247,183,041 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc3c(c2)oc2ccccc23)n1)N[Dy] | BRD4 | 0 |
8,266,518 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(C(F)(F)F)co1 | CSSCCN.Cl | C=CCC[C@@H](Nc1nc(NCCSSC)nc(NCc2cc(C(F)(F)F)co2)n1)C(=O)N[Dy] | BRD4 | 0 |
16,914,685 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1c(F)cccc1F | CC(C)(C)OCC(Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2c(F)cccc2F)n1)C(=O)N[Dy] | HSA | 0 |
210,591,260 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CSC1(CNc2nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CCOCC1 | sEH | 0 |
75,937,612 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCC(O)C3CCCC3)nc(NC3(C(=O)N[Dy])CC3)n2)CC1=O | HSA | 0 |
226,685,216 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1cc(F)c(F)cc1Br | CC1(CCCCNc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3cc(F)c(F)cc3Br)n2)OCCO1 | sEH | 0 |
192,116,931 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3ccnc(C)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c(Cl)c1 | BRD4 | 0 |
139,525,785 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC1(F)CCN(CCNc2nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
20,876,345 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1C | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCCCC(Nc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
152,948,553 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cc(C)nc(N)n1 | Cc1cnc(Nc2nc(Nc3nc(C)cc(C)n3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cn1 | BRD4 | 0 |
245,191,572 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCC(C)(O)CN3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccc1C | BRD4 | 0 |
196,460,780 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ccc(F)cc3C)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
148,967,091 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cc(=O)c(O)co4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 0 |
179,646,955 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)C1 | HSA | 0 |
229,594,841 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 0 |
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