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 |
|---|---|---|---|---|---|---|
93,248,184 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2ccc[nH]c2=O)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
204,498,232 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCC2CSC2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | HSA | 0 |
185,171,703 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ncc(-c3ccccc3)s2)n1 | BRD4 | 0 |
237,376,572 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CNCC2 | Nc1ccc(N2CCOCC2)cc1 | O=C(CC(Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccc3c(c2)CNCC3)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
160,914,739 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCCC2CSC2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)C(=O)N1CCCC1 | HSA | 0 |
169,641,336 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | C=CCOCCCN | C=CCOCCCNc1nc(NCCN2CC3CCC2C3)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
122,184,957 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
293,345,628 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COc1ccc(OC)c(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
210,431,954 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cn1 | sEH | 0 |
128,886,408 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1c(Br)cccc1Nc1nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
184,384,912 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1ccc2nccnc2c1Br | COc1ccc(Cl)c(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4nccnc4c3Br)n2)c1 | HSA | 0 |
272,901,197 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCC(=O)NC2(C#N)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
196,422,875 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Cl.NCc1noc2ccc(F)cc12 | CS(=O)CC(O)CNc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | sEH | 0 |
45,729,681 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
270,642,140 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCCc1ncc(Br)s1 | Cc1sc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(C#N)c1C | sEH | 0 |
26,162,741 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCSCCN | COC(=O)c1cc(Cl)ccc1N | C=CCSCCNc1nc(Nc2ccc(Cl)cc2C(=O)OC)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | sEH | 0 |
76,130,511 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C1CCc2cc(Nc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(NC4(C(=O)N[Dy])CC4)n3)ccc21 | BRD4 | 0 |
30,481,282 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cl.NCC1OCCc2ccsc21 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2OCCc3ccsc32)nc(Nc2nccc(Cl)n2)n1 | HSA | 0 |
147,005,776 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2cc(CO)ccn2)n1 | HSA | 0 |
157,444,770 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC12CCOCC2 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCC2CC23CCOCC3)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | BRD4 | 0 |
184,209,604 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1ccc(Cl)nc1 | CC1CN(c2cc(CNc3nc(Nc4ccc(Cl)nc4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)ccn2)CCO1 | HSA | 0 |
54,278,320 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(Cl)c(C(F)(F)F)c1 | NCC1(CO)CC=CC1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1C | HSA | 0 |
20,301,207 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Cl.NCC1CC12CCOCC2 | CCC(C)C(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(NCC2CC23CCOCC3)n1)C(=O)N[Dy] | BRD4 | 0 |
31,363,720 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(Cl)cnc1Cl | Nc1ccc(F)cc1CO | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(F)cc3CO)nc(Nc3cc(Cl)cnc3Cl)n2)cn1 | HSA | 0 |
196,556,834 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CN(CCN)C1CCOCC1 | Cc1sc(C)c(CNc2nc(NCCN(C)C3CCOCC3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c1Br | sEH | 0 |
122,800,009 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCc3ccncc3F)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
134,116,097 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CS(=O)C1(CN)CCC1 | CCOC(CNc1nc(NCC2(S(C)=O)CCC2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
145,406,276 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cnsc3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c(C)c1Cl | sEH | 0 |
212,502,835 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1nc2cc(Br)ccn2n1 | CC(CNc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1)N1CCC1 | HSA | 0 |
28,487,265 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CC1CCCC(CN)O1 | CNC(=O)C(O)CNc1nc(NCC2CCCC(C)O2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | BRD4 | 0 |
284,518,170 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CNC(=O)COCCNc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
257,593,567 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1cnc(Cl)nc1 | O=C(C[C@@H](Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cnc(Cl)nc2)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
143,800,043 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2nnc(S)s2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | sEH | 0 |
5,160,018 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | C#CC[C@H](Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCc2cc3n(n2)CCCO3)n1)C(=O)N[Dy] | BRD4 | 0 |
150,117,164 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1cccc2c1OCO2 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3cc(Cl)ncn3)n2)c(F)c1 | sEH | 0 |
238,322,633 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cn1 | sEH | 0 |
244,617,170 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC4Cc5ccccc5C4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cc12 | sEH | 0 |
294,773,809 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccn[nH]1 | NCc1ccsc1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCc2ccsc2)n1)C(=O)N[Dy] | HSA | 0 |
265,583,650 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cc(Br)ccc3CO)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)sc1C | HSA | 0 |
272,266,432 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1Cl | HSA | 0 |
129,968,655 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCc1noc2ccc(F)cc12 | CSc1ccc(CNc2nc(NCc3noc4ccc(F)cc34)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)o1 | BRD4 | 0 |
21,592,573 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nccc(Cl)n1 | CCCCC(Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2nccc(Cl)n2)n1)C(=O)N[Dy] | HSA | 0 |
15,994,543 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCC1(O)CCSC1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCC2(O)CCSC2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1)OC | HSA | 0 |
45,975,760 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)nc1 | HSA | 0 |
113,344,010 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | NCc1nc2c(s1)CCCCC2 | CC(C)CC(C)(CNc1nc(NCc2nc3c(s2)CCCCC3)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
23,988,091 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(=O)SCCN.Cl | CS(=O)C1(CN)CCC1 | CCc1cccc(Nc2nc(NCCSC(C)=O)nc(NCC3(S(C)=O)CCC3)n2)c1C(=O)N[Dy] | HSA | 0 |
169,562,483 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cn1nccc1CNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
208,752,108 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Br.NCc1cccc(Br)n1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2cccc(Br)n2)nc(NCc2csc(=O)[nH]2)n1 | BRD4 | 0 |
191,162,764 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCC3CCC(C(F)F)CC3)n2)c(F)c1 | HSA | 0 |
130,449,313 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | HSA | 0 |
241,055,673 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1cc2cccnc2c2ncccc12 | COc1ccccc1OCCCCNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | BRD4 | 0 |
110,970,377 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)C1 | sEH | 0 |
206,153,724 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Nc1ncc[nH]c1=O | COc1cc(C)c(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ncc[nH]c3=O)n2)cn1 | BRD4 | 0 |
128,896,402 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1nc2ccccc2s1 | Cc1cc(C#N)cnc1Nc1nc(Nc2nc3ccccc3s2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
231,791,474 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCc2cccnc2)nc(Nc2ncc(C(=O)N[Dy])s2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 0 |
24,414,326 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1nnc(CCCN)s1.Cl | Nc1nc(Br)cn2ccnc12 | CCc1cccc(Nc2nc(NCCCc3nnc(C)s3)nc(Nc3nc(Br)cn4ccnc34)n2)c1C(=O)N[Dy] | sEH | 0 |
139,941,410 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | sEH | 0 |
166,032,077 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1nc(Cl)ccc1Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | sEH | 0 |
257,395,185 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cccc(N)c1F | Cn1ncc2cc(N)ccc21 | COc1cccc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1F | BRD4 | 0 |
132,776,041 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
190,819,566 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | CC1(C)CC(CN)C(C)(C)O1 | CN1CCN(c2ccc(Nc3nc(NCC4CC(C)(C)OC4(C)C)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)cc2F)CC1 | BRD4 | 0 |
280,667,533 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2nnc3ncccn23)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 0 |
215,748,657 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ncccc1C=O | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3ncccc3C=O)n2)c1 | BRD4 | 0 |
124,223,545 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ncc(Cl)cc1Cl | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
129,443,607 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c(C)[nH]1 | BRD4 | 0 |
10,309,163 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C=CC[C@H](Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1)C(=O)N[Dy] | sEH | 0 |
243,754,784 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
55,740,861 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(N)ccc1C | Cl.NCC(F)(F)CC1CC1 | COC(=O)c1cc(Nc2nc(NCC(F)(F)CC3CC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)ccc1C | BRD4 | 0 |
50,271,942 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | NCc1cn2cc(Cl)ccc2n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
96,639,722 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ncco1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCC2SCCS2)nc(Nc2ncco2)n1 | sEH | 0 |
69,358,632 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c(C)s1 | BRD4 | 0 |
273,852,681 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1ccc(O)c(CN)n1.Cl.Cl | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2nc(C)ccc2O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 0 |
96,103,016 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ccc2ncoc2c1 | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc3ncoc3c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 0 |
117,882,449 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | COC1(OC)CC(CN)C1 | COCc1ccccc1CNc1nc(NCC2CC(OC)(OC)C2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
197,275,748 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)n1 | sEH | 0 |
261,132,835 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCC1CCC(F)(F)CC1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc(OC)c1 | HSA | 0 |
135,670,226 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | NCC1(OCCO)CCC1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCC2Cc3ccccc3C2)nc(NCC2(OCCO)CCC2)n1 | sEH | 0 |
220,268,000 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COC(=O)c1cnc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cn1 | sEH | 0 |
203,233,939 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCC2CCCC2(F)F)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 0 |
224,707,387 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Nc1cnccn1 | COc1ccc(OC)c(Nc2nc(Nc3cnccn3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
237,149,057 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCC1(CO)CC2C=CC1C2 | Nc1cc(Br)cn2ccnc12 | O=C(CC(Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2cc(Br)cn3ccnc23)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
115,263,988 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])[C@@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccsc1 | HSA | 0 |
61,276,338 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cc1ccnc(N)c1 | COc1ccc(Nc2nc(Nc3cc(C)ccn3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1Cl | BRD4 | 0 |
140,289,823 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1nc(F)nc2nc[nH]c12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(Nc2nc(F)nc3nc[nH]c23)n1 | HSA | 0 |
3,352,467 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1nc2ccccc2s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2CC(C)OC2C)nc(Nc2nc3ccccc3s2)n1 | BRD4 | 0 |
224,725,734 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | COc1cncc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
92,703,911 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Nc1ncnc2[nH]cnc12 | CCOC(=O)c1cccnc1Nc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | sEH | 0 |
222,704,060 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | NCCc1nccc(C2CC2)n1 | Cc1sc(C)c(CNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)c1Br | sEH | 0 |
95,361,733 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC=C(Cl)Cl)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
261,918,434 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cl.NCc1ccsc1C(F)(F)F | Cc1nncn1CCCNc1nc(NCc2ccsc2C(F)(F)F)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
206,589,654 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cc(O)ccn2)n1 | BRD4 | 0 |
193,343,305 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)o1 | HSA | 0 |
177,570,113 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cc(I)ccc4C(=O)N[Dy])nc(Nc4nccnc4Br)n3)cc2)ccn1 | sEH | 0 |
107,357,388 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Nc1ccc2c(c1)oc1ccccc12 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | BRD4 | 0 |
109,803,383 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(Cl)ncn2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 0 |
152,308,800 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1nc(F)cc(F)n1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 0 |
153,805,778 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cncc(C(=O)OC)c2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | sEH | 0 |
188,609,845 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ccc([N+](=O)[O-])c(F)c1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)C1 | HSA | 0 |
73,270,790 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ncc([N+](=O)[O-])s1 | COc1ccc(O)c(Nc2nc(Nc3ncc([N+](=O)[O-])s3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
234,703,472 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N3CC(C(=O)N[Dy])C3)n2)n1 | sEH | 0 |
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