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 |
|---|---|---|---|---|---|---|
284,608,572 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Cc1ccc(Cl)c(N)c1 | COc1ccc(C)nc1CNc1nc(Nc2cc(C)ccc2Cl)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
225,522,733 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | C#Cc1ccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)cc1 | HSA | 0 |
51,303,749 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.Cl.NCCN1CCS(=O)CC1 | CCN1C(=O)C[C@H](CNc2nc(NCCN3CCS(=O)CC3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | sEH | 0 |
107,686,892 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Nc1cccnc1Cl | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2cccnc2Cl)n1 | sEH | 0 |
47,094,904 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1cnc(Cl)cc1Cl | COc1cc(F)ccc1Nc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 0 |
43,057,807 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCC1CCCC2(CCC2)C1O | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CSc1ncc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
125,531,596 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1ccc2cccc(N)c2n1 | COc1cc(F)ccc1Nc1nc(Nc2cccc3ccc(C)nc23)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
52,546,853 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1nc(Cl)cc(Cl)n1 | COc1cc(Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
127,023,873 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cccc4cc[nH]c34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 0 |
45,303,119 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1ccc(O)cc1C(F)(F)F | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 0 |
221,081,402 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2cncc(C(=O)N[Dy])n2)n1)c1c(Cl)cccc1Cl | sEH | 0 |
260,129,724 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1c(F)cccc1F | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(C[C@@H](Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2c(F)cccc2F)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 0 |
284,484,494 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCSCC)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
110,440,646 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3nc4c(C)cccc4o3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c1C | sEH | 0 |
206,498,292 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCCC2CC2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1)NCc1ccncc1 | BRD4 | 0 |
55,249,663 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCC1C=CCC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCN2CC3CCC2C3)nc(NCC2C=CCC2)n1 | HSA | 0 |
214,403,525 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
274,891,389 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | N#Cc1nc[nH]c1N | Cc1cc(C)c(Nc2nc(Nc3[nH]cnc3C#N)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
223,777,791 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | BRD4 | 0 |
198,773,220 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC(CN)N1CCC1 | CC(CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
115,647,037 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cc1cc(O)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(O)cc2C)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | HSA | 0 |
174,775,087 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Nc1nc2nc[nH]c2c(=O)[nH]1 | N=C(CCCN)Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
122,908,189 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
91,300,290 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
183,444,428 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cccnc1NC(=O)CCNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | sEH | 0 |
1,490,448 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(S(C)(=O)=O)cc1N | COC1CCC(CCN)CC1 | C#CC[C@@H](Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2cc(S(C)(=O)=O)ccc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
234,613,067 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc(N)ncn1 | Nc1cc[nH]n1 | Cc1cc(Nc2nc(Nc3cc[nH]n3)nc(N3CC(C(=O)N[Dy])C3)n2)ncn1 | sEH | 0 |
178,492,399 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2ccc(F)c(Cl)c2F)n1 | HSA | 0 |
107,586,019 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2ccccn2)nc(Nc2ccc3cn[nH]c3c2)n1 | HSA | 0 |
194,260,392 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)cc(OC)c1 | BRD4 | 0 |
288,167,232 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(CNc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)NCc1ccncc1 | BRD4 | 0 |
248,876,359 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCc2nc3cc(F)ccc3o2)n1)N[Dy] | HSA | 0 |
152,888,062 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.NCC(F)(F)C(N)=O | Cc1cc(Nc2nc(NCC(F)(F)C(N)=O)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)ccc1O | HSA | 0 |
97,108,656 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CN1CCN(C(=O)CCNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
108,772,314 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
165,137,432 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCC1(CO)CC=CC1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCc3ccno3)nc(NCC3(CO)CC=CC3)n2)c1 | sEH | 0 |
63,312,860 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCON(CC)C(=O)CN.Cl | Cl.NCCCNC(=O)C1CCC1 | CCON(CC)C(=O)CNc1nc(NCCCNC(=O)C2CCC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
164,215,918 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)c1 | HSA | 0 |
275,787,154 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCCN2CCN(C)CC2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
22,121,263 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1c(N)cccc1Br | CCn1cc(N)c(C)n1 | CCOc1cc(Nc2nc(Nc3cn(CC)nc3C)nc(Nc3cccc(Br)c3C)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
218,243,420 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCCc1ncc(Br)s1 | Cc1cc(C)c(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c([N+](=O)[O-])c1 | sEH | 0 |
71,666,567 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cc(CO)ccn1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(CC[C@H](Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cc(CO)ccn2)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
205,120,381 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1nc(Br)ccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | HSA | 0 |
249,941,266 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1sc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(C#N)c1C | HSA | 0 |
47,770,242 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 0 |
57,482,143 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cccs1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3cccs3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
126,962,254 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1cc(F)ncc1CN | Cc1cc(F)ncc1CNc1nc(NCCC2CCCC2(F)F)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
233,258,963 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CCOC(=O)c1csc(N)n1 | Cc1nc(N)ccc1[N+](=O)[O-] | CCOC(=O)c1csc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(N3CCC(C(=O)N[Dy])C3)n2)n1 | sEH | 0 |
80,375,590 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3cc(Br)ccc3CO)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1 | HSA | 0 |
290,545,376 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCC2(O)CCSC2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
238,389,555 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(-n2cccc2)cc1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(CC1(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ccc(-n4cccc4)cc3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
156,133,104 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc(C#N)cnc1Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
92,859,178 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cc1cnc(O)c(N)c1 | COc1ccc(CNc2nc(Nc3cc(C)cnc3O)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
210,153,960 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc3nccnc3c2Br)n1 | BRD4 | 0 |
64,126,986 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1cc(Cl)nnc1Cl | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3cc(Cl)nnc3Cl)n2)cc1 | BRD4 | 0 |
83,106,622 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc(S(C)(=O)=O)cc4)n3)n2n1 | HSA | 0 |
44,521,747 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])cn1 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1C | HSA | 0 |
150,759,026 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | NCC1CS(=O)(=O)c2ccccc21 | Cc1ccnc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
3,503,896 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(CO)ccn1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2cc(CO)ccn2)n1 | HSA | 0 |
153,147,137 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CC(CN)c1nccs1 | CC(CNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1)c1nccs1 | sEH | 0 |
74,375,106 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1nc(-c2ccccc2Cl)cs1 | COc1cnc(CNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
154,027,797 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Cc1nnsc1CN | Cc1ccnc(Nc2nc(NCc3snnc3C)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
185,421,330 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1ccc(O)cc1C(F)(F)F | COC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C1CCOC1 | BRD4 | 0 |
105,580,736 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
32,119,027 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1cc(=O)[nH]c(=O)[nH]1 | COc1cc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
230,021,410 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CN(CCNc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1)C1CCOCC1 | HSA | 0 |
71,451,707 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NC[C@@H]1CCCO1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)n1 | sEH | 0 |
49,656,869 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCCn2cnnn2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
276,598,371 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1ccc(Cl)c(F)c1 | O=C(C[C@H]1CCCN1c1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2ccc3c(c2)OCCCO3)n1)N[Dy] | BRD4 | 0 |
282,781,840 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCCN2CCCS2(=O)=O)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
209,098,304 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 0 |
245,956,676 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3cccs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)O1 | sEH | 0 |
255,267,730 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCCCNC(=O)C1CCC1 | Cc1c(CNc2nc(NCCCNC(=O)C3CCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)oc2ccc(F)cc12 | HSA | 0 |
77,150,438 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])C1(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ccc(-n4cccc4)cc3)n2)CCC1 | sEH | 0 |
193,161,523 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1nc2cccc(Br)n2n1 | CSCc1nnc(CNc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)[nH]1 | HSA | 0 |
244,907,730 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cc(F)cc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
273,870,292 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1ccnc(Cl)c1N | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1ccnc(Cl)c1Nc1nc(NCc2ccncc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 0 |
127,070,029 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)sn1 | HSA | 0 |
253,562,703 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2cc(F)cc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 0 |
235,426,249 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1ccnc(Cl)c1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccnc(Cl)c3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
185,067,715 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cc1Cl | HSA | 0 |
219,315,227 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | Nc1ncnc2[nH]ncc12 | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 0 |
266,341,512 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCc2nccn2C(F)F)nc(NCc2nc(-c3ccncc3)no2)n1)N[Dy] | BRD4 | 0 |
209,632,973 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)cc1 | sEH | 0 |
192,502,775 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc4nccnc4c3)n2)c(O)c1 | sEH | 0 |
185,631,835 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCC(F)(F)CC1CC1 | Cc1cnc(CCNc2nc(NCC(F)(F)CC3CC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)s1 | HSA | 0 |
7,269,998 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC2C=CC1C2 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | C=CCC(Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)C(=O)N[Dy] | sEH | 0 |
46,566,511 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCc2cccc(C(F)(F)F)c2)n1 | HSA | 0 |
55,818,305 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc2c(cc1CN)OCO2 | Nc1ncc(-c2ccccc2)s1 | COc1cc2c(cc1CNc1nc(Nc3ncc(-c4ccccc4)s3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n1)OCO2 | sEH | 0 |
230,100,820 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1n[nH]c2cc(F)ccc12 | COCCNC(=O)CNc1nc(Nc2ncc(Br)nc2C(=O)N[Dy])nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
284,364,278 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | NCc1cnn(Cc2ccccc2)c1 | C=C1CCC(CNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
130,451,099 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
207,135,918 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1nc2c(Br)cccc2s1 | CCSCCNc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | BRD4 | 0 |
100,823,954 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCCCN3C(=O)CCC3=O)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
291,312,411 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | CN(Cc1ccco1)Cc1ccccc1CN | Cc1cnc(Cl)cc1Nc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
154,449,821 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2cnn(Cc3ccccc3)c2)n1 | sEH | 0 |
64,498,140 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC1(OC)CC(CN)C1 | NCC1CCC(F)(F)CC1 | COC1(OC)CC(CNc2nc(NCC3CCC(F)(F)CC3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
148,882,300 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ncncc3C#N)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
47,859,365 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccncn2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | sEH | 0 |
149,922,970 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)CC1=O | HSA | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.