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 |
|---|---|---|---|---|---|---|
203,497,580 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)nc1Cl | sEH | 1 |
234,428,933 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC(=O)c1cnc(N)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3CC(C(=O)N[Dy])C3)n2)cn1 | sEH | 1 |
83,558,348 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCCC3CCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
81,987,743 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | NCC1(O)CC1 | COc1cccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CC2)n1 | sEH | 1 |
16,719,386 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nnc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)nnc1Cl | sEH | 1 |
114,254,013 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1)c1c(Cl)cccc1Cl | BRD4 | 1 |
83,754,011 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCCC1CCOC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCOC3)nc(Nc3ccc4c(c3)CNCC4)n2)CC1 | sEH | 1 |
176,924,377 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1cnc(O)c(Nc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)c1 | HSA | 1 |
127,021,118 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CC3CC2C2CC32)n1 | sEH | 1 |
82,514,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1F | sEH | 1 |
36,407,834 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1cncc(F)c1 | COc1ccc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3cncc(F)c3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
73,964,217 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 1 |
70,313,603 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCC1CC1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3CC3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 | sEH | 1 |
216,406,504 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5c(ccn5C)c4)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
228,936,474 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CN)CC1=O | Cc1cscc1CN | Cc1cscc1CNc1nc(NCC2CC(=O)N(C)C2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
17,665,758 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cccc(F)c3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)n1 | BRD4 | 1 |
83,602,970 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(F)cc(F)c3)nc(NCc3ccc4[nH]ccc4c3)n2)CC1 | sEH | 1 |
220,784,806 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c([N+](=O)[O-])c1 | HSA | 1 |
192,825,002 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2nccnc2Br)n1 | sEH | 1 |
277,233,217 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3cncc(F)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)C1 | HSA | 1 |
12,492,310 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.Nc1cc(O)ccn1 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(O)ccn2)n1)C(=O)N[Dy] | HSA | 1 |
34,487,353 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | N#Cc1cccnc1N | Cn1ccc(S(=O)(=O)NCCN)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3ncccc3C#N)n2)c1 | HSA | 1 |
263,644,081 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2nncs2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 1 |
192,281,322 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 1 |
167,772,758 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2nncs2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 1 |
214,145,503 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
82,427,804 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCc1ccc(C(=O)N2CCCC2)cc1 | N#Cc1ncc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
212,958,679 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)nc1 | HSA | 1 |
188,354,901 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc4c(c3)OCCCO4)n2)cc1 | BRD4 | 1 |
73,749,604 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)[nH]c1=O | HSA | 1 |
174,236,053 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
41,186,010 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
81,797,348 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.Cn1cc(N)ccc1=O | CCC#CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(=O)n(C)c2)n1 | sEH | 1 |
111,969,104 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C(F)(F)F)cnc4Cl)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2[nH]1 | sEH | 1 |
89,506,398 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1n[nH]c(N)c1C | COC(=O)c1cc(Nc2nc(Nc3[nH]nc(C)c3C)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
126,434,765 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)s1 | sEH | 1 |
24,874,480 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(F)c(Cl)c1F | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CCc1cccc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3ccc(F)c(Cl)c3F)n2)c1C(=O)N[Dy] | HSA | 1 |
260,549,226 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CNC(=O)c1ccc(N)cc1F | Cl.NCCn1cnc2sccc2c1=O | CNC(=O)c1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1F | BRD4 | 1 |
83,487,197 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCc1cscc1C(F)(F)F | Cn1cncc1C(CNc1nc(NCc2cscc2C(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCCC1 | sEH | 1 |
54,263,306 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc2cccnc2c2ncccc12 | Nc1ncnc2[nH]cnc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(Nc3ncnc4[nH]cnc34)n2)c1C | sEH | 1 |
44,341,805 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCC4CSC4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)c2cc1OC | sEH | 1 |
89,457,824 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)C1 | sEH | 1 |
214,210,192 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | HSA | 1 |
83,637,434 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(Nc3c4ccccc4nc4ccccc34)n2)CC1 | sEH | 1 |
74,769,411 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)nc1C | BRD4 | 1 |
82,663,265 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)sc1C | sEH | 1 |
74,919,955 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
257,552,679 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1ncccc1N | CC1CC(CN)C(C)O1 | Cc1ncccc1Nc1nc(NCC2CC(C)OC2C)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
81,785,396 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(C)CCOC1CCN | CC1(F)CCN(CCNc2nc(NCCC3OCCC3(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
82,269,005 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | CC(CN)c1nccs1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(CC(N)=O)CO2)n1)c1nccs1 | sEH | 1 |
59,340,244 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cncc(F)c4)nc(Nc4c(C)cccc4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
83,648,354 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)ccc1Cl | sEH | 1 |
62,608,750 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c(C#N)c1C | HSA | 1 |
74,905,932 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
48,951,862 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cn[nH]c1 | Nc1nc(Br)cn2ccnc12 | Cc1cc(Br)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3nc(Br)cn4ccnc34)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
286,959,943 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ncc(C)s2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
139,263,100 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | HSA | 1 |
19,141,503 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCS(=O)(=O)C1CCOCC1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(OC(C)(C)C)C(Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCc2ccc(CN3CCCC3=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
24,422,342 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COC(=O)c1cncc(N)c1 | CCc1cccc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3cncc(C(=O)OC)c3)n2)c1C(=O)N[Dy] | sEH | 1 |
20,373,422 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CCC#CCN | CCC#CCNc1nc(NCCC2CSC2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | sEH | 1 |
83,035,415 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,351,706 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC1(C)CC(CN)C(C)(C)O1 | COc1ccc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
30,225,657 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1ccc2c(c1)CNC2=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
187,886,138 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3ccc(O)c4ncccc34)n2)cc1 | sEH | 1 |
245,623,537 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)[nH]n1 | HSA | 1 |
74,765,172 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1cccnc1Cl | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2cccnc2Cl)n1 | BRD4 | 1 |
81,814,871 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1cnc(Nc2nc(NCc3nnc4ncccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
18,173,295 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCSC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCC3(O)CCSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
218,854,869 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ccc4c(c3)CNC4=O)n2)ccn1 | BRD4 | 1 |
83,360,621 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CC4CC3C3CC43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1=O | sEH | 1 |
83,130,461 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(F)c2C)n1 | sEH | 1 |
111,775,201 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1[N+](=O)[O-] | HSA | 1 |
267,573,079 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCN(CC(F)F)CC2)n1)N[Dy] | HSA | 1 |
169,859,096 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
62,667,854 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCc1ccsc1Br | Cn1cc(C[C@@H](Nc2nc(NCc3ccsc3Br)nc(NCC3CCC4(CCC4)CO3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 1 |
127,250,679 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
284,089,650 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)ccc1O | BRD4 | 1 |
82,417,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Nc1ncnc(Cl)c1Cl | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc(Cl)c3Cl)n2)cc1 | sEH | 1 |
34,414,605 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c1 | BRD4 | 1 |
247,347,848 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)s1 | sEH | 1 |
14,244,279 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CC1CC(CN)C(C)O1 | Cl.Cn1cc(N)ccc1=O | CC1CC(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)C(C)O1 | BRD4 | 1 |
207,110,686 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
82,505,234 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(NCc2c[nH]c3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
143,618,153 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | sEH | 1 |
82,642,643 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c(C#N)c1C | sEH | 1 |
197,728,182 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cn1cc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)ccc1=O | BRD4 | 1 |
81,723,281 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | COc1ccnc(N)c1 | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(OC)ccn2)n1 | sEH | 1 |
109,880,981 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 1 |
260,955,878 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCC1CCOCC12CCCC2 | Nc1ccc2c(c1)CC(=O)N2 | O=C(C[C@@H](Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2ccc3c(c2)CC(=O)N3)n1)c1cccs1)N[Dy] | sEH | 1 |
248,276,767 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4ccc5cnccc5c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)c2n1 | HSA | 1 |
226,777,899 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(=O)c1c[nH]c(C(=O)OC)c1N | CNC(=O)c1ccc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3c(C(=O)OC)c[nH]c3C(=O)OC)n2)cc1F | BRD4 | 1 |
284,599,131 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Nc1ccc2c(c1)CNC2=O | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
21,075,190 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nn1C | N#Cc1nc[nH]c1N | CCCCC(Nc1nc(Nc2cc(C)n(C)n2)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
218,115,423 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COC1(OC)CC(CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)C1 | BRD4 | 1 |
73,550,294 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 1 |
218,097,378 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | NCc1ccc(Oc2cccnc2)c(F)c1 | COC(=O)c1occc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
190,226,740 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccncc3[N+](=O)[O-])n2)c(Cl)c1 | HSA | 1 |
83,531,294 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
113,736,481 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cnc(C)c(Br)c4)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)ccc2[nH]1 | HSA | 1 |
55,130,290 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 1 |
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