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 |
|---|---|---|---|---|---|---|
138,154,745 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nc2c1CCCC2 | sEH | 0 |
113,698,250 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | sEH | 0 |
26,012,376 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2c(c1)CCCC2=O | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
42,400,577 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccnc1F | Cl.Cl.NCC1CCN(C(N)=O)C1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3cccnc3F)n2)c1 | sEH | 0 |
189,885,811 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Br.NCc1cccc(Br)n1 | CS(=O)CC(O)CNc1nc(NCc2cccc(Br)n2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
83,236,203 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Cl | BRD4 | 0 |
55,820,865 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(CN)c(C)c1OC | CC(CN)Sc1ccccc1 | COc1ccc(CNc2nc(NCC(C)Sc3ccccc3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c(C)c1OC | BRD4 | 0 |
227,521,739 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3ccc(F)cc3Cl)n2)c1 | sEH | 0 |
158,027,881 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCC(C(F)F)CC1 | CC(CNc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
262,375,182 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1cc(F)c(F)cc1Br | O=C(C[C@@H]1CCCN1c1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2cc(F)c(F)cc2Br)n1)N[Dy] | BRD4 | 0 |
208,064,395 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)c1ccsc1 | HSA | 0 |
122,979,660 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 0 |
724,713 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CS(=O)CCCCN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCCS(C)=O)nc(NC2=NC(=O)CS2)n1 | BRD4 | 0 |
129,397,404 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2cc(Br)ccc2CO)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
144,892,965 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCCN3CCS(=O)CC3)nc(Nc3noc4ccc(F)cc34)n2)c1Cl | BRD4 | 0 |
290,713,379 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CCN1c1nc(Nc2nc3ccccc3s2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 0 |
58,603,758 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cc1ccc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(Nc3cc(Cl)nc(Cl)n3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
63,826,522 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Br.Br.NCC1CCCN1c1cccnn1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3CCCN3c3cccnn3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)cc1 | HSA | 0 |
6,701,349 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | Nc1cc2cccnc2c2ncccc12 | C=CCC(Nc1nc(NCC(O)C(=O)NC)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | BRD4 | 0 |
76,820,599 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(NC3(C(=O)N[Dy])CCC3)n2)c(Br)n1 | HSA | 0 |
202,648,552 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cc1nnc(N)s1 | C#Cc1cccc(Nc2nc(Nc3nnc(C)s3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
227,067,983 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | N=C(CCCN)Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
282,867,662 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cn1nccc1CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
273,924,304 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCC1CCNC(=O)C1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2CCNC(=O)C2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(C)=O | HSA | 0 |
24,300,740 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1c(N)cccc1Br | CSSCCN.Cl | CCc1cccc(Nc2nc(NCCSSC)nc(Nc3cccc(Br)c3C)n2)c1C(=O)N[Dy] | sEH | 0 |
168,059,821 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cccc(OC)n2)n1 | HSA | 0 |
148,779,313 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | O=C(NCCNc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1)c1ccno1 | HSA | 0 |
122,207,872 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1ncnc2c1ncn2C1CCCCO1 | COC(=O)c1cnc(Nc2nc(Nc3ncnc4c3ncn4C3CCCCO3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
74,297,077 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1cc[nH]c(=O)c1 | COC(CNc1nc(Nc2cc[nH]c(=O)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)CC(N)=O | HSA | 0 |
167,940,673 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.Cl.NCCn1cc(C2CC2)nn1 | CNC(=O)C(O)CNc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
111,311,476 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COC(=O)c1ccnc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | HSA | 0 |
213,965,294 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cnc(C)cn2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
141,326,991 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NC[C@@H]2CCC(=O)N2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 0 |
148,539,638 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(C)ncn2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
189,415,874 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1 | sEH | 0 |
49,870,425 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 0 |
108,682,922 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
134,253,466 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cc1cnc(Cl)cc1N | COc1cc2c(cc1CNc1nc(Nc3cc(Cl)ncc3C)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n1)OCO2 | HSA | 0 |
127,937,663 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1ncnc(=O)[nH]1 | O=C(CCNc1nc(Nc2ncnc(=O)[nH]2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)Nc1ccncc1 | sEH | 0 |
27,077,310 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | CC(CN)c1nccs1 | COC(=O)CC(Nc1nc(NCC(C)c2nccs2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C(=O)N[Dy] | BRD4 | 0 |
91,979,631 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ncccc1F | O=C1CC(CNc2nc(Nc3ncccc3F)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
90,701,372 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1cccnc1Cl | COc1cccc(Nc2nc(Nc3cccnc3Cl)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1F | sEH | 0 |
250,157,300 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCS(=O)Cc1ccccc1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1)N[Dy] | sEH | 0 |
113,233,706 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2cncc(Cl)n2)n1)C1CCCC1 | sEH | 0 |
46,055,267 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cc1nccn1-c1ncccc1CN | COc1nc(Cl)ncc1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | sEH | 0 |
131,458,298 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NC2COC2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
283,484,905 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | COc1cc2nc(Cl)nc(N)c2cc1OC | COCCNC(=O)CNc1nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
188,219,583 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ncc[nH]c1=O | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ncc[nH]c3=O)n2)CC1 | BRD4 | 0 |
238,876,770 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ccccc1OCCCCN | CS(=O)CC(O)CN.Cl | COc1ccccc1OCCCCNc1nc(NCC(O)CS(C)=O)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
200,776,975 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4ccc(S(C)(=O)=O)c(F)c4)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)n2)cc1 | HSA | 0 |
205,846,311 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3cncc(Cl)n3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
161,461,082 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCCC(O)C1CCCC1 | COCC1(CNc2nc(NCCC(O)C3CCCC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)CCCCC1 | sEH | 0 |
233,167,493 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(=O)SCCN.Cl | CC(C)NC(=O)NCCN.Cl.Cl | CC(=O)SCCNc1nc(NCCNC(=O)NC(C)C)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
79,277,999 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n1 | sEH | 0 |
186,706,010 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | NCCC(O)C1CCCC1 | Cc1cccc(OCCCNc2nc(NCCC(O)C3CCCC3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c1C | sEH | 0 |
152,074,009 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | HSA | 0 |
61,860,058 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1 | HSA | 0 |
90,096,126 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCCC4OCCc5ccccc54)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)n[nH]c2C1(C)C | BRD4 | 0 |
269,971,753 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COC(C)(CCN)OC | COC(C)(CCNc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)OC | HSA | 0 |
204,881,980 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CN1CCN(c2ccc(N)cc2F)CC1 | CC(CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1)S(N)(=O)=O | HSA | 0 |
239,660,192 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ncccc1C=O | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ncccc2C=O)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
190,305,896 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCC3(CO)CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)oc1C | sEH | 0 |
10,452,965 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]1 | Cc1n[nH]c(N)c1C | C=CC[C@H](Nc1nc(NCc2ccc[nH]2)nc(Nc2[nH]nc(C)c2C)n1)C(=O)N[Dy] | sEH | 0 |
226,588,202 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3nccc4cccnc34)n2)c(C)[nH]1 | sEH | 0 |
164,880,926 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1cc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ncc1Cl | sEH | 0 |
161,665,485 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cc(O)ccc1N | Cc1cnc(Nc2nc(Nc3ccc(O)cc3C)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
207,800,891 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.NCc1noc(C2CCOCC2)n1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4noc(C5CCOCC5)n4)nc(NCc4c[nH]c5ccccc45)n3)c2O)c1 | sEH | 0 |
277,524,150 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1sncc1Br | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2sncc2Br)nc(NCc2c[nH]c3ccccc23)n1)N[Dy] | BRD4 | 0 |
16,480,813 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.Cl.NCc1ncccc1F | CN(C)c1nc(Cl)c(CNc2nc(NCc3ncccc3F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)s1 | HSA | 0 |
118,170,041 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCc3nc4cnccc4s3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)C1 | sEH | 0 |
90,261,362 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2nc3ccccc3o2)n1 | sEH | 0 |
282,959,012 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | NCc1cnns1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCCc2ccncc2F)nc(NCc2cnns2)n1 | sEH | 0 |
284,174,539 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2ccc(F)cc2Cl)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
6,700,632 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | C=CCC(Nc1nc(NCCCN2CCNC(=O)C2)nc(NCC(O)C(=O)NC)n1)C(=O)N[Dy] | BRD4 | 0 |
172,492,307 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COC(CN)C1CCOC1 | COC(CNc1nc(NCc2cnc(F)cc2C)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
3,681,378 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cnc(N)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2ncc(C)s2)n1 | BRD4 | 0 |
92,792,053 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1cccc(F)n1 | COC(=O)c1cnc(Nc2nc(Nc3cccc(F)n3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
206,728,022 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(NCc4cccc5c4OCO5)n3)ccc2c1 | sEH | 0 |
132,671,921 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | COC1(CN)CCC1 | COC1(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 0 |
3,133,931 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CC(=O)N2 | Nc1nccc(=O)[nH]1 | C#CC[C@@](C)(Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
123,121,737 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.Cl.NCc1cc(=O)nc[nH]1 | C=CCSCCNc1nc(NCc2cc(=O)nc[nH]2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
254,217,202 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(C)nn2C(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
146,568,773 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | NCC1(CO)CC=CC1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC=C(Cl)Cl)nc(NCC2(CO)CC=CC2)n1 | sEH | 0 |
202,199,105 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1)c1ccc(F)cc1 | sEH | 0 |
58,770,460 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(C)nc3Cl)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
61,870,142 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CS(=O)CCCCN | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCCCS(C)=O)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 0 |
202,969,186 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1nc[nH]n1 | CSc1ccc(CNc2nc(Nc3nc[nH]n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
171,964,260 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(F)nc2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | BRD4 | 0 |
63,414,640 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC[C@H](CN)OC | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NC[C@@H](COC)OC)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(C)n1 | HSA | 0 |
185,339,257 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(CN)N1CCC1 | CCS(=O)(=O)N1CC(CNc2nc(NCC(C)N3CCC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)C1 | HSA | 0 |
262,742,248 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | Nc1nc(Br)cn2ccnc12 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2nc(Br)cn3ccnc23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
260,051,261 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC(=O)NC1CCCC1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCC(=O)NC3CCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)nc1C | sEH | 0 |
37,570,472 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cc1nc(Cl)c(N)c(Cl)n1 | COc1ccc([C@H](Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3c(Cl)nc(C)nc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 0 |
209,369,224 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2cccc(C(=O)OC)n2)n1 | HSA | 0 |
9,112,706 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Cc1ccnc(Cl)c1N | C=CC[C@@H](Nc1nc(NCc2nc(C)ccc2O)nc(Nc2c(C)ccnc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
38,057,688 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnc(Br)cn1 | Cl.Cl.NCCc1nccn1C(F)F | COc1ccc([C@H](Nc2nc(NCCc3nccn3C(F)F)nc(Nc3cnc(Br)cn3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
98,072,843 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cc1nc(CCN)sc1C | CC(=O)c1cccc(Nc2nc(NCCc3nc(C)c(C)s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
148,469,121 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
290,365,648 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
293,056,678 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4nccnc4Br)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
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