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 |
|---|---|---|---|---|---|---|
25,708,951 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCc1ccnc(C(N)=O)c1 | Nc1nccs1 | CN(c1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2nccs2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
294,212,878 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)OC(C)(C)C.Cl | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCC(C)OC(C)(C)C)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)o1 | HSA | 0 |
43,489,109 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cccnc1F | Cc1cnc(O)c(N)c1 | CSc1ncc(Nc2nc(Nc3cc(C)cnc3O)nc(Nc3cccnc3F)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
244,704,242 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3nc4ccccc4o3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)s1 | sEH | 0 |
179,277,874 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C1NC(=O)[C@H](CCCNc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)N1 | HSA | 0 |
288,847,312 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | CS(=O)C1(CN)CCC1 | CN(C)C(=O)C1CCC(CNc2nc(NCC3(S(C)=O)CCC3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)O1 | HSA | 0 |
190,511,695 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4Cl)n3)nc12 | HSA | 0 |
184,098,262 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3nccc(-c4cccnc4)n3)n2)cc1C(F)(F)F | HSA | 0 |
72,954,662 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])nc(NC(CC2CCCCC2)C(=O)N[Dy])n1)CC(N)=O | sEH | 0 |
32,177,118 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCC=C(Cl)Cl | NCc1ccon1 | COc1cc(Nc2nc(NCC=C(Cl)Cl)nc(NCc3ccon3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
139,329,143 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2ccc3cnccc3c2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
53,146,070 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCC1CC12CCOCC2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | sEH | 0 |
98,530,420 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2nc3ccccc3[nH]2)n1 | HSA | 0 |
291,598,975 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCC#Cc1cccnc1 | N#Cc1ccc(Nc2nc(NCC#Cc3cccnc3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
221,611,423 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCCCc3nnc(C)s3)nc(Nc3cnccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
214,175,003 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ccc2ncoc2c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc3ncoc3c2)n1 | sEH | 0 |
20,871,317 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | NCc1cccc(N2CCOCC2)c1 | CCCCC(Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
265,297,320 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1)N[Dy] | BRD4 | 0 |
986,527 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cl.NCC(=O)NC1CCC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(=O)NC2CCC2)nc(Nc2cccc(OC(F)F)c2)n1 | HSA | 0 |
6,577,643 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | CC1CN(c2cc(CN)ccn2)CCO1 | C=CCC(Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(NCC(C)(C)CCC#N)n1)C(=O)N[Dy] | sEH | 0 |
210,931,904 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)[nH]n1 | sEH | 0 |
5,090,058 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC2C=CC1C2 | CN1CCN(Cc2ccccc2N)CC1 | C#CC[C@H](Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ccccc2CN2CCN(C)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
254,598,369 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1cc(CO)ccn1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cc(CO)ccn2)n1)N[Dy] | BRD4 | 0 |
71,199,802 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1cc(O)cc(C)c1N | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cc(O)cc(C)c1Nc1nc(NCC2CC(CC(N)=O)CO2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
251,620,901 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1nccs1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2nccs2)nc(Nc2nc(Cl)ccc2Cl)n1)N[Dy] | sEH | 0 |
87,431,604 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1cc(C(F)(F)F)cnc1Cl | COc1cccc(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1F | BRD4 | 0 |
273,798,722 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1cc(C#N)cnc1N | Cl.NCC1Cc2ccccc2NC1=O | Cc1cc(C#N)cnc1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | sEH | 0 |
139,686,043 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cc1cc(CN)c(C)[nH]1 | COc1cc(Br)ccc1Nc1nc(NCc2cc(C)[nH]c2C)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | HSA | 0 |
13,696,354 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(Br)ccn1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(Br)ccn2)n1)C(=O)N[Dy] | HSA | 0 |
205,569,456 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC2CC3(CC3)CO2)nc(NCC2(OCCO)CCC2)n1 | BRD4 | 0 |
88,296,056 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | N#Cc1c(N)sc2c1CCCC2 | CC(CNc1nc(Nc2sc3c(c2C#N)CCCC3)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
72,284,777 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1cc(-c2ccccc2)[nH]n1 | Cc1cc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)nnc1Cl | sEH | 0 |
208,723,434 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCCn2cnnn2)nc(NCC(O)COc2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
137,927,785 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 0 |
161,896,734 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cnoc3C3CC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)n(C(C)C)n1 | BRD4 | 0 |
76,965,946 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3C#N)nc(NC3(C(=O)N[Dy])CCC3)n2)c(F)c1 | HSA | 0 |
133,508,004 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | NCc1cccc2c1OCO2 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCc3cccc4c3OCO4)n2)c(Br)c1 | BRD4 | 0 |
25,322,475 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccc(N)cc1Cl.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COc1ccc(Nc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 0 |
204,817,105 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1cc(Nc2nc(Nc3ncncc3Br)nc(Nc3ncc(Cl)nc3Cl)n2)ccc1[N+](=O)[O-] | HSA | 0 |
282,261,441 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | COC1(CN)CCOC1.Cl | CCC#CCNc1nc(NCC2(OC)CCOC2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
67,367,074 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(F)c(Cl)c1F | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1ccc(C[C@H](Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(F)c(Cl)c3F)n2)C(=O)N[Dy])cc1 | HSA | 0 |
22,098,975 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CS(=O)(=O)c1ccc(N)cc1 | Cn1cc(N)cn1 | CCOc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3cnn(C)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
273,982,155 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCc1nnc2n1CCOCC2 | NCc1nccs1 | O=C(C[C@H](Nc1nc(NCc2nccs2)nc(NCc2nnc3n2CCOCC3)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 0 |
253,324,293 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)nc1Cl | BRD4 | 0 |
60,610,606 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cn1ccc2cc(N)ccc21 | Nc1nccnc1Br | Cc1cccc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3nccnc3Br)n2)c1C(=O)N[Dy] | HSA | 0 |
179,524,730 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | sEH | 0 |
227,786,327 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cc(Cl)n1 | sEH | 0 |
132,492,165 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | BRD4 | 0 |
80,646,818 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCC1CC(CC(N)=O)CO1 | CC(C)(C#N)c1ccc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1 | sEH | 0 |
763,306 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | NCc1cc(-c2ccccc2)[nH]n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC(=O)NC2CCCC2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1 | HSA | 0 |
182,931,745 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | HSA | 0 |
40,377,592 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCC1CC2(C1)CC2(F)F | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCC2CC3(C2)CC3(F)F)n1 | HSA | 0 |
75,535,436 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(F)cc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(NC3(C(=O)N[Dy])CC3)n2)c1 | sEH | 0 |
272,645,069 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccc(Oc5cccnc5)c(F)c4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)on2)c1 | sEH | 0 |
71,022,053 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COC(C)(CCN)OC | Nc1ccc2ncccc2c1 | COC(C)(CCNc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)OC | sEH | 0 |
271,594,065 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1ncnc2[nH]cnc12 | CS(=O)CC(O)CNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
93,972,802 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | NCc1ccsc1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccsc3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)s1 | HSA | 0 |
212,538,500 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CCC#CCNc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
94,327,468 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1nccc(=O)[nH]1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3nccc(=O)[nH]3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
48,210,230 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(O)c(N)c1 | N#Cc1cncnc1N | COc1ccc(O)c(Nc2nc(Nc3ncncc3C#N)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
30,053,949 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | NCCC1CCOC1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCC2CCOC2)nc(NCc2cc(=O)[nH]c3ccccc23)n1 | BRD4 | 0 |
94,594,637 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
58,664,459 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
276,336,905 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1ccccc1-c1nnn[nH]1 | N#Cc1cc(F)ccc1Nc1nc(Nc2ccccc2-c2nnn[nH]2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
292,964,467 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(Nc2cccc(OC(F)F)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
199,683,775 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(C2CC2)[nH]n1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
218,233,158 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cn1nnc(N)n1 | Cc1c(F)cccc1Nc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2nnn(C)n2)n1 | BRD4 | 0 |
221,018,760 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)n1 | BRD4 | 0 |
274,087,339 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCCn1cnnn1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCCn2cnnn2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 0 |
57,550,904 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cl)cn1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ccc(C[C@H](Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3ccc(Cl)cn3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
261,108,791 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCC(O)COc1ccccc1Br | Cn1nccc1CN | Cn1nccc1CNc1nc(NCC(O)COc2ccccc2Br)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 0 |
31,660,550 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC1(C)CC(CCN)C(=O)N1.Cl | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)c(Cl)c1 | sEH | 0 |
12,707,252 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1=NC(=O)CS1 | NCc1cnc(-c2ccccc2)o1 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(NC2=NC(=O)CS2)n1)C(=O)N[Dy] | sEH | 0 |
235,814,433 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
258,830,150 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCCc1cc(Br)c(Br)s1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n1 | sEH | 0 |
281,804,007 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1cc[nH]c(=O)c1 | N#Cc1ncc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
192,303,954 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(F)CCOC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)c(O)c1 | BRD4 | 0 |
272,840,658 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | NCc1cc2c(s1)CCSC2 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCc2cc3c(s2)CCSC3)n1)N[Dy] | BRD4 | 0 |
106,480,888 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 0 |
183,249,068 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Nc1ccc(Cl)cc1F | COC1(CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccc(Cl)cc3F)n2)CCOC1 | sEH | 0 |
150,881,905 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NC/C=C/Br | N#Cc1ccc(CNc2nc(NC/C=C/Br)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)nc1 | HSA | 0 |
201,746,668 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.NCc1cocn1 | COC(=O)c1cnc(Nc2nc(NCc3cocn3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
261,303,510 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc(N2CCCC2=O)cc1 | NCc1c(Br)cncc1Br | O=C(C[C@@H](Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc(N3CCCC3=O)cc2)n1)c1cccs1)N[Dy] | BRD4 | 0 |
280,579,947 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCC3CC4(CCC4)CO3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
239,738,748 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | NCc1cc2c(s1)CCSC2 | CC(CNc1nc(NCC(=O)N[Dy])nc(NCc2cc3c(s2)CCSC3)n1)S(C)=O | BRD4 | 0 |
127,504,491 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
20,976,303 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(-c2cc(N)on2)c1 | Cl.NCCOCC(F)F | CCCCC(Nc1nc(NCCOCC(F)F)nc(Nc2cc(-c3cccc(OC)c3)no2)n1)C(=O)N[Dy] | BRD4 | 0 |
20,738,282 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)C(=O)N1CCCC1 | NCc1cccc(C(=O)N2CCCC2)c1 | CCCCC(Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCC(C)(C)C(=O)N2CCCC2)n1)C(=O)N[Dy] | sEH | 0 |
130,285,679 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)o1 | sEH | 0 |
112,736,361 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@@H](Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ncc[nH]c2=O)n1)C1CCCC1 | BRD4 | 0 |
93,069,143 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc2ncoc2c1 | O=C1CC(CNc2nc(Nc3ccc4ncoc4c3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)CCN1 | sEH | 0 |
200,834,418 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)nc(Nc4cc(C)nn4-c4ccccc4)n3)cc2)ccn1 | BRD4 | 0 |
124,918,384 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C1CSC(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)=N1 | HSA | 0 |
139,211,619 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
279,308,355 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1cccc(OCCCNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
18,932,768 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1cc[nH]n1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cc[nH]n2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 0 |
230,307,071 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Nc1cnccn1 | Cc1cnc(O)c(Nc2nc(Nc3cnccn3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
110,600,247 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | NCc1nccs1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3nccs3)nc(NCC3CCCC3)n2)C1 | BRD4 | 0 |
230,394,611 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2nc3cnccc3s2)nc(Nc2ncnc(Cl)c2Cl)n1 | sEH | 0 |
108,810,073 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | HSA | 0 |
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