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 |
|---|---|---|---|---|---|---|
169,592,130 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3cc(Cl)ccc3C(=O)N[Dy])nc(NC3COC3)n2)c1 | BRD4 | 0 |
52,484,801 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc(C(=O)OC)ccn3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
155,346,457 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
62,149,877 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1ccc(F)c(Cl)c1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4ccc(F)c(Cl)c4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
123,292,511 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1nncs1 | COC(=O)c1ccc(Nc2nc(Nc3nncs3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
71,031,323 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COC1(C(F)(F)CNc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
10,395,957 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCF | C=C(Cl)CN.Cl | C=CC[C@H](Nc1nc(NCCCCF)nc(NCC(=C)Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
124,453,112 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc(-c2cnco2)cc1 | COc1ccc(CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c(C)c1OC | sEH | 0 |
145,567,303 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
40,174,922 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)CCC2=O | Cc1cnc(N)s1 | COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ncc(C)s3)n2)c1C(=O)N[Dy] | sEH | 0 |
238,374,563 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)[nH]n1 | sEH | 0 |
294,277,821 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | COc1ccc2nnc(CN)n2n1 | CCOCCCNc1nc(NCc2nnc3ccc(OC)nn23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | BRD4 | 0 |
128,396,659 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(O)cn3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 0 |
203,675,801 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 0 |
56,896,018 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(CN)c2ccccc2n1 | COc1nc(C)nc(N)n1 | COc1cc(CNc2nc(Nc3nc(C)nc(OC)n3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
235,986,021 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2cocn2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | BRD4 | 0 |
232,516,635 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(N3CCCC3C(=O)N[Dy])n2)c1Cl | BRD4 | 0 |
423,421 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cc(Cl)ncc2C)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | HSA | 0 |
145,963,754 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | NCc1nccs1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCc2nccs2)nc(Nc2nccc3cccnc23)n1 | sEH | 0 |
241,960,492 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4(c5ccc(Cl)cc5Cl)CCCC4)nc(Nc4nc(-c5cccc(OCC(=O)N[Dy])c5)cs4)n3)nc2)CC1 | HSA | 0 |
120,928,663 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | COC(=O)c1cnccc1N | C#Cc1cccc(Nc2nc(Nc3ccncc3C(=O)OC)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | HSA | 0 |
121,826,210 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(Cl)nc2Cl)n1 | sEH | 0 |
219,073,963 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC1CN(c2cc(CNc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cnc(Cl)cc4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
185,634,440 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | NCc1ccon1 | Cc1cnc(Cl)cc1Nc1nc(NCc2ccon2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | sEH | 0 |
153,319,752 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1)NCc1ccncc1 | BRD4 | 0 |
76,437,192 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cc1cnc(CN)o1.Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2ncc(C)o2)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
127,508,066 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Nc1cccc(N2CCOCC2)c1 | CC(C)CC(C)(CNc1nc(Nc2cccc(N3CCOCC3)c2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
285,984,160 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCC(=O)N3CCCO3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
207,691,822 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.Cl.NCc1ncccc1F | Cn1ccnc1Nc1nc(NCc2ncccc2F)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
208,874,936 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
220,088,018 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | C=C1CCC(CNc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)CC1 | sEH | 0 |
16,636,453 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COc1cncc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 0 |
290,904,521 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cc1ccc(CN)c(Cl)n1 | C=CCNC(=O)CNc1nc(NCc2ccc(C)nc2Cl)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
28,605,655 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cc1sc(C)c(CN)c1Br.Cl | COc1cccc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1F | HSA | 0 |
202,732,143 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC#CCNc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
188,676,808 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1ccc2c(c1)oc1ccccc12 | COC(=O)c1cscc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
120,775,295 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 0 |
254,698,121 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1ncnc(=O)[nH]1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ncnc(=O)[nH]2)n1)N[Dy] | sEH | 0 |
276,671,438 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | NCC1(O)CC1 | O=C(C[C@H]1CCCN1c1nc(NCC2(O)CC2)nc(Nc2nc(-c3cccnc3)cs2)n1)N[Dy] | sEH | 0 |
209,715,921 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
30,001,445 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCCS(=O)(=O)Nc2ccccc2)n1 | sEH | 0 |
132,437,648 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(NCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccno1 | sEH | 0 |
146,924,350 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
19,384,526 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)c(F)c1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1Cl | sEH | 0 |
95,297,225 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ncc[nH]2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 0 |
88,330,558 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COC(=O)c1cc(N)ccc1Cl | CCC(CC)(CNc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1)OC | HSA | 0 |
292,295,891 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC(O)CS(C)=O)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
1,003,373 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COC(=O)c1cc(Cl)nc(Cl)c1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccnc2F)nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)n1 | sEH | 0 |
79,600,821 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | NCCN1CC[C@@H](O)C1 | CC1(C)CC(CCNc2nc(NCCN3CC[C@@H](O)C3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)C(=O)N1 | BRD4 | 0 |
227,095,759 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1F | HSA | 0 |
115,546,551 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCC2OCCC2(C)C)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
13,422,073 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CN1CC(CCN)CC1=O | Cc1cc(CNc2nc(NCCC3CC(=O)N(C)C3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc(Cl)n1 | HSA | 0 |
185,352,836 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.Cl.NCc1ccc2ccccc2n1 | CN(C)c1ncccc1CNc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | sEH | 0 |
641,869 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | HSA | 0 |
81,932,580 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1n[nH]c2ncccc12 | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3ncccc23)n1 | BRD4 | 0 |
102,921,048 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | BRD4 | 0 |
101,046,657 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCC1CCCn2ccnc21 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(NCC2CCCn3ccnc32)n1 | BRD4 | 0 |
167,282,183 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)C1 | sEH | 0 |
28,121,442 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(-n2cncn2)cc1 | CC(C)(C#N)c1ccc(N)cc1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)c1 | BRD4 | 0 |
93,662,162 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)sc1Br | sEH | 0 |
86,891,447 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCc3ccnc(-n4cncn4)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | sEH | 0 |
245,037,533 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1cn[nH]c1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cn[nH]c2)nc(Nc2ccccc2-c2nnn[nH]2)n1)N[Dy] | sEH | 0 |
20,845,279 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CCN)CC1=O | COC(=O)c1cc(N)ccc1Cl | CCCCC(Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccc(Cl)c(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
20,824,098 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Nc1ccc2c(c1)CNC2=O | CCCCC(Nc1nc(Nc2ccnc(OCC)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
138,686,493 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | BRD4 | 0 |
251,430,732 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)N[Dy] | BRD4 | 0 |
277,462,608 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(NCC2(N3CCOCC3)CC2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
253,601,706 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3cc(Br)ccc3CO)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1 | BRD4 | 0 |
206,257,447 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1cc(C)c(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c([N+](=O)[O-])c1 | HSA | 0 |
144,760,448 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)CC1 | sEH | 0 |
138,597,896 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(F)c(C#N)cc2OC)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
145,157,743 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1ccc(Cl)c(Nc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | HSA | 0 |
277,253,247 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
12,798,972 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc2c1OCO2 | NCc1cc2c(s1)CCSC2 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCc2cccc3c2OCO3)n1)C(=O)N[Dy] | BRD4 | 0 |
124,353,970 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
267,094,314 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
161,879,842 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)n1 | HSA | 0 |
54,576,088 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CC1CC(CN)C(C)O1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CC(C)OC3C)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | HSA | 0 |
175,354,011 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(Nc3nc(C4CC4)cs3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)CCOC1 | BRD4 | 0 |
119,010,792 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ncnc(Cl)c1Cl | COc1ccc(Nc2nc(Nc3ncnc(Cl)c3Cl)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 0 |
239,342,256 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCC1CC2(CC2)CO1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CC4(CC4)CO3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)c1 | BRD4 | 0 |
62,467,664 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cc(N)ccn1 | Cl.NC1CCC(=O)CC1 | Cc1cc(Nc2nc(NC3CCC(=O)CC3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
238,971,259 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1cc(N)on1 | Cc1cccc(CCCN)n1 | Cc1cc(Nc2nc(NCCCc3cccc(C)n3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)on1 | HSA | 0 |
107,000,070 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cn1nnc(N)n1 | COc1cc(Br)ccc1Nc1nc(Nc2nnn(C)n2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 0 |
145,818,488 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
255,692,346 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCC1CCN(c2ccncc2)CC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCC2CCN(c3ccncc3)CC2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
152,849,412 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Nc1cc(F)ccn1 | CSc1ccc(CNc2nc(Nc3cc(F)ccn3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)o1 | BRD4 | 0 |
150,155,636 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4c(F)cc(C(=O)N[Dy])cc4F)n3)n[nH]c2C1(C)C | sEH | 0 |
37,492,316 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1sc(C)c(CN)c1Br.Cl | Nc1cc(Br)ccn1 | COc1ccc([C@H](Nc2nc(NCc3c(C)sc(C)c3Br)nc(Nc3cc(Br)ccn3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
131,900,982 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCC(c1cccc(F)c1)N1CCOCC1 | CC1(F)CCN(CCNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | BRD4 | 0 |
139,215,471 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1ccc(F)cc1F | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2ccc(F)cc2F)nc(Nc2cc(Cl)ccc2F)n1 | BRD4 | 0 |
104,144,739 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | NCc1sncc1Br | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2ccc[nH]2)nc(NCc2sncc2Br)n1 | BRD4 | 0 |
195,008,126 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3nccs3)n2)nc1 | sEH | 0 |
262,619,065 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1cc2cccnc2c2ncccc12 | CC(CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1)S(N)(=O)=O | HSA | 0 |
212,053,123 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1cncc1C(CNc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1)N1CCCC1 | HSA | 0 |
76,219,898 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CC(CN)S(C)=O | CC(CNc1nc(Nc2nc(Cl)ncc2Cl)nc(NC2(C(=O)N[Dy])CC2)n1)S(C)=O | sEH | 0 |
84,599,701 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CSSCCN.Cl | CSSCCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2cc(C#N)ccn2)n1 | HSA | 0 |
293,367,606 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC(CN)N1CCC1 | COc1nc(Cl)ncc1Nc1nc(NCC(C)N2CCC2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
88,351,115 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CCn1cc2cc(N)ccc2n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc4nn(CC)cc4c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n1 | sEH | 0 |
11,731,099 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cnn(Cc2ccccc2)c1 | Cl.NCc1cnc(Cl)s1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCc3cnc(Cl)s3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
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