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 |
|---|---|---|---|---|---|---|
262,131,545 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | NCc1cn2cccc(F)c2n1 | O=C(C[C@@H]1CCCN1c1nc(NCc2cn3cccc(F)c3n2)nc(NCc2csc(=O)[nH]2)n1)N[Dy] | sEH | 0 |
162,302,815 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCC(F)(F)C2CC2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
68,905,124 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(N)cc1Cl.Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | COc1ccc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)cc1Cl | sEH | 0 |
10,856,159 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)c(Cl)n1 | NCc1cccc(N2CCOCC2)c1 | C=CC[C@H](Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ncc(Cl)c(Cl)n2)n1)C(=O)N[Dy] | sEH | 0 |
218,174,116 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)n1 | HSA | 0 |
214,962,959 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1cccc2ncccc12 | Cc1c(CNc2nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])nc(Nc3cccc4ncccc34)n2)oc2ccc(F)cc12 | sEH | 0 |
11,787,313 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCCNC(N)=O | CC(=O)c1ccc(C[C@H](Nc2nc(NCCNC(N)=O)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
264,563,565 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc(F)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)n1 | BRD4 | 0 |
853,960 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1ccncc1Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ccncc2Cl)n1 | HSA | 0 |
192,906,624 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Nc1ccc2nccnc2c1Br | CC(O)CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2ccc3nccnc3c2Br)n1 | BRD4 | 0 |
267,168,551 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1c(N)cccc1F | COc1cc(Nc2nc(Nc3cccc(F)c3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccn1 | sEH | 0 |
276,021,283 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CS(=O)(=O)c1cccc(N)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cccc(S(C)(=O)=O)c4)nc(N4CCC[C@@H]4CC(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
152,059,370 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | sEH | 0 |
203,216,451 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
162,424,406 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1nc[nH]n1 | CCC1COCCN1CCNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2nc[nH]n2)n1 | sEH | 0 |
80,020,436 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])C1(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc4nccnc4c3)n2)CCOCC1 | sEH | 0 |
122,645,930 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCn2cnnn2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
32,038,550 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Nc1nc2ccccc2o1 | COc1cc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(Nc3nc4ccccc4o3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
62,240,989 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)C(CN)c1ccco1 | CN(C)c1ncccc1CNc1nc(NCC(c2ccco2)N(C)C)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
169,390,749 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | BRD4 | 0 |
50,547,011 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Nc1ncccc1C=O | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(C(C)O)c(C)n2)nc(Nc2ncccc2C=O)n1 | sEH | 0 |
118,525,167 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2cc(F)cc(F)c2)n1 | BRD4 | 0 |
86,389,868 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1cnc(Cl)c(Cl)c1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | sEH | 0 |
244,017,224 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cl.NCc1nc2cc(F)ccc2o1 | O=Cc1cccnc1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
15,706,664 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1sc(N)c(C#N)c1C | Nc1ccc2c(c1)CCCC2=O | Cc1sc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c(C#N)c1C | sEH | 0 |
283,201,100 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
266,248,998 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCC1CCC2CC2C1 | Cc1cnc(CCNc2nc(NCC3CCC4CC4C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)s1 | BRD4 | 0 |
85,972,783 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2cccnc2Cl)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
179,022,296 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cn1nccc1CN | Cc1cc(C)nc(Nc2nc(NCc3ccnn3C)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
221,865,695 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cnccc2C(=O)N[Dy])nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 0 |
201,120,724 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)cnc1Cl | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Cl)cnc3Cl)n2)c1F | HSA | 0 |
178,626,720 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])nc(Nc2nc(Cl)ccc2Cl)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
217,886,915 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2nccs2)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
206,930,265 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cnc(Cl)c(Cl)c4)nc(Nc4ccc5cc(C(=O)N[Dy])ccc5c4)n3)n2)cc1 | BRD4 | 0 |
228,259,502 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NC(=O)C1=NOC(CNc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)C1 | sEH | 0 |
194,444,755 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4cnccc4s3)nc(NCc3cc(F)c(Cl)cc3F)n2)nc1 | HSA | 0 |
288,434,975 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
210,382,853 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | COc1ccc2nc(N)sc2c1 | CCOC(=O)c1csc(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)n1 | sEH | 0 |
157,634,036 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 0 |
252,252,330 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1cc[nH]n1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCC2CC2)nc(Nc2cc[nH]n2)n1)N[Dy] | BRD4 | 0 |
130,826,024 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COc1ccccc1-c1nnc(N)s1 | CCC(CNc1nc(Nc2nnc(-c3ccccc3OC)s2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)Oc1ccccc1C | sEH | 0 |
265,770,720 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COCOCCCN | COCOCCCNc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
87,300,381 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Nc1ccc2cc(Br)ccc2c1 | CN1CCN(C(=O)CCNc2nc(Nc3ccc4cc(Br)ccc4c3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
254,116,302 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2ccc(OC)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
71,802,301 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cccc(OC(F)F)c1 | NCC1(Cc2ccccc2)CC1 | O=C(CC[C@H](Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2cccc(OC(F)F)c2)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 0 |
240,923,253 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | COC(C)(CN)C1CC1 | COC(C)(CNc1nc(NCCN2CCN(C)CC2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
18,859,929 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1cc(C#N)c(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | BRD4 | 0 |
46,678,424 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | sEH | 0 |
141,937,351 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | N#Cc1cnc2c(C#N)cnn2c1N | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3c(C(=O)N[Dy])cnn3CCO)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)c1 | HSA | 0 |
194,074,818 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)c(Cl)n1 | BRD4 | 0 |
224,339,632 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])c1sc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3cccc4ocnc34)n2)nc1C(F)(F)F | HSA | 0 |
273,334,826 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cl.NCCC1CC1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC2CC2)nc(Nc2ccc3cn[nH]c3c2)n1)N[Dy] | sEH | 0 |
64,857,311 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CNC(=O)C1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC3CNC(=O)C3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
145,217,142 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCc1nc2c(s1)CCCCC2 | CSCc1nnc(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
211,649,911 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1cc(F)cc(F)c1 | COc1cnc(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)cn1 | HSA | 0 |
256,187,153 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CNC(=O)C(O)CN.Cl | Br.Br.NCC1CCCN1c1cccnn1 | CNC(=O)C(O)CNc1nc(NCC2CCCN2c2cccnn2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
243,735,883 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1nnc(S)s1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCc2coc3ccccc23)nc(Nc2nnc(S)s2)n1)N[Dy] | HSA | 0 |
38,835,389 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1nc(Cl)c2cc[nH]c2n1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | sEH | 0 |
215,972,558 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.NCCn1cnc2sccc2c1=O | COc1cc2c(cc1CNc1nc(NCCn3cnc4sccc4c3=O)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n1)OCO2 | sEH | 0 |
31,716,091 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CCON(CC)C(=O)CN.Cl | Cn1nccc1CN | CCON(CC)C(=O)CNc1nc(NCc2ccnn2C)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 0 |
176,040,295 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NC[C@@H]2CCCO2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
102,540,319 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1nc(N)ccc1[N+](=O)[O-] | CCSCCNc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 0 |
66,679,072 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC1CCC(CCN)CC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COC1CCC(CCNc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
66,692,774 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(F)ccc(F)c1CN.Cl | Cc1cc(O)cc(C)c1N | COc1c(F)ccc(F)c1CNc1nc(Nc2c(C)cc(O)cc2C)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
12,280,927 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | Nc1ccc2ncccc2c1 | COc1nc(Br)ccc1Nc1nc(Nc2ccc3ncccc3c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
273,282,868 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc(F)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
185,422,100 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CS(=O)(=O)c1ccc(N)cc1 | COC(CNc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1)CC(N)=O | sEH | 0 |
73,469,552 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCCC(=O)Nc2ccncc2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
82,533,166 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1cccnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3)nc(Nc3cccnc3Cl)n2)CC1 | HSA | 0 |
128,126,886 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)nc1C | BRD4 | 0 |
143,296,737 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
109,064,970 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1cc2cccnc2c2ncccc12 | CCON(CC)C(=O)CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 0 |
104,472,964 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(Nc3cccc(-n4cncn4)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1C(F)F | HSA | 0 |
73,357,718 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
267,459,824 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCCc1ccncc1F | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2ccncc2F)nc(NCC(=O)N2CCCO2)n1)N[Dy] | sEH | 0 |
210,725,561 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1sc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c(C#N)c1C | sEH | 0 |
112,188,088 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2nccc3cccnc23)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
85,974,139 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cccnc4F)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)on2)c1 | HSA | 0 |
279,339,829 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
234,374,493 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CN(C)c1cccnc1CN | NCc1cnns1 | CN(C)c1cccnc1CNc1nc(NCc2cnns2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
96,371,997 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4ccncc4C(F)(F)F)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
135,071,284 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3ncccc3CO)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 0 |
169,826,964 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | N#Cc1ncc(N)cc1C(F)(F)F | N#Cc1ncc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
44,409,032 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccnc(-n2cncn2)c1 | Nc1ccc(Cl)nc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2ccc(Cl)nc2)n1)C(=O)N[Dy] | sEH | 0 |
121,503,549 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | COC(=O)c1cc(F)c(F)cc1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
232,477,789 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCc1cnn(Cc2ccccc2)c1 | Cc1cnc(CCNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N3CCCC3C(=O)N[Dy])n2)s1 | HSA | 0 |
132,632,113 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4cccc(C(F)(F)F)c4)nc(N[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)CCCO2)cn1 | HSA | 0 |
57,978,431 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1c(N)cccc1F | Cn1ncc(C#N)c1N | COc1c(F)cccc1Nc1nc(Nc2ccc(C)cc2C(=O)N[Dy])nc(Nc2c(C#N)cnn2C)n1 | sEH | 0 |
139,946,170 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccc(Cl)cc2o1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc3ccc(Cl)cc3o2)n1 | HSA | 0 |
155,646,497 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
41,099,427 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)sc1Br | BRD4 | 0 |
206,901,922 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Nc1nnc(S)s1 | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5ccc6cc(C(=O)N[Dy])ccc6c5)nc(Nc5nnc(S)s5)n4)c3C2=O)C(=O)N1 | HSA | 0 |
35,218,549 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1cc(F)ncc1CN | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(C[C@H](Nc2nc(NCc3cnc(F)cc3C)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
253,116,216 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cn1ncc2cc(N)ccc21 | Cc1cc(F)cc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1 | BRD4 | 0 |
288,660,306 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
148,209,424 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CS(=O)C1(CN)CCC1 | CC(C)Cn1cnc2c(Nc3nc(NCC4(S(C)=O)CCC4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 0 |
276,882,262 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Nc1cc2cccnc2c2ncccc12 | CN1CCN(Cc2cccc(Nc3nc(Nc4cc5cccnc5c5ncccc45)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)c2)CC1 | HSA | 0 |
184,110,501 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1nccc(Cl)n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nccc(Cl)n3)nc(Nc3nccnc3Cl)n2)cc1C(F)(F)F | BRD4 | 0 |
166,729,376 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1(O)CC1 | CC(C)(CCC#N)CNc1nc(NCC2(O)CC2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 0 |
279,455,530 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1(O)CC1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCC2(O)CC2)nc(NCC2(F)CCCCC2)n1 | HSA | 0 |
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