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 |
|---|---|---|---|---|---|---|
141,665,710 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1c(O)ncnc1O | CC(C)(C)c1ocnc1CNc1nc(Nc2c(O)ncnc2O)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | HSA | 0 |
58,218,038 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCCN1CCS(=O)CC1 | CC(C)(C)c1cc(N)n[nH]1 | Cc1ccc(Nc2nc(NCCN3CCS(=O)CC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
226,971,349 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1cscc1CN | Cc1cc(Nc2nc(NCc3cscc3C)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1Cl | HSA | 0 |
76,461,555 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1ncnc2[nH]cnc12 | COC(=O)c1cscc1Nc1nc(Nc2ncnc3[nH]cnc23)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
267,959,004 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.NCc1cccc2cc[nH]c12 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2nc(Cl)cc(Cl)n2)n1)N[Dy] | BRD4 | 0 |
33,228,223 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCC(F)(F)C(F)(F)F | COc1nc(C)ccc1CN | COc1cc(Nc2nc(NCc3ccc(C)nc3OC)nc(NCC(F)(F)C(F)(F)F)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
248,449,920 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC(C)OC(C)(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | BRD4 | 0 |
260,089,276 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCc1c[nH]c2ccccc12 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCc2c[nH]c3ccccc23)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
51,313,497 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1cnc(SC)nc1N | Cl.Cl.NCCN1CCS(=O)CC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
138,691,573 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCc1cnc(Cl)s1 | Cc1c(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)oc2ccc(F)cc12 | HSA | 0 |
34,101,721 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1ccc(CN)c(Cl)n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C)nc3Cl)nc(NCc3cncc(Br)c3C)n2)c1 | HSA | 0 |
116,565,590 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | C#CCOc1cccc(CNc2nc(NCCCN3CCNC(=O)C3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
30,020,789 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)cc1CN1CCOCC1 | sEH | 0 |
80,194,480 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCc3cscc3C(F)(F)F)nc(NC3(C(=O)N[Dy])CCOCC3)n2)nc1C | HSA | 0 |
42,139,335 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC1(O)CCCC1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCC2(O)CCCC2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1)C1CCOCC1 | BRD4 | 0 |
216,157,622 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1nc(Cl)ncc1Cl | Cc1ncc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3nc(Cl)ncc3Cl)n2)cc1Br | sEH | 0 |
269,451,711 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2ccc(F)cc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
227,011,270 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3cccc4ccc(C)nc34)n2)cc(OC)c1 | HSA | 0 |
63,744,278 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
203,548,066 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nc3ccccc3[nH]2)n1 | HSA | 0 |
195,514,612 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(NCc3ccc(O)c4ncccc34)n2)cn1 | HSA | 0 |
208,229,768 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)cn1 | sEH | 0 |
8,983,257 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1cnc(Cl)nc1 | C=CC[C@@H](Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
61,969,266 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cccc(N2CCOCC2)c1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 0 |
277,873,824 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(N)(=O)=O.Cl | Cl.NCC1CC12CCOCC2 | CC(CNc1nc(NCC2CC23CCOCC3)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1)S(N)(=O)=O | BRD4 | 0 |
129,733,892 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1cnc(N)s1 | CCC(CC)(CNc1nc(Nc2ncc(C)s2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)OC | sEH | 0 |
286,356,944 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ccc(F)cc2F)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 0 |
269,708,744 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCc1ccc(F)nc1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(NCc2ccc(F)nc2)n1)N[Dy] | sEH | 0 |
248,596,867 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cc1ccnc(N)c1 | COC(=O)c1occc1Nc1nc(Nc2cc(C)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
142,142,199 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2nc3cnccc3s2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
8,967,782 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCc2cc3c(cc2OC)OCO3)nc(N[C@H](CC=C)C(=O)N[Dy])n1 | sEH | 0 |
275,672,884 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1cccc(OCc2ccccc2)c1 | CC(C)(C)c1ocnc1CNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
98,069,795 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.NCc1cc(Br)no1 | CC(=O)SCCNc1nc(NCc2cc(Br)no2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
235,301,166 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ncc([N+](=O)[O-])s1 | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
102,087,425 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCCC3SCCS3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)nnc1Cl | sEH | 0 |
258,563,181 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cc(N)cc(F)c1 | Nc1nc2cccc(Br)n2n1 | Cc1cc(F)cc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1 | BRD4 | 0 |
79,775,467 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1cnc(CN)s1 | COc1cc(CNc2nc(NCc3ncc(C)s3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c2ccccc2n1 | HSA | 0 |
168,553,362 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCN3CC4CCC3C4)nc(NCc3cccc(N4CCOCC4)c3)n2)c1 | BRD4 | 0 |
247,449,941 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2c(C#N)cnc3c(C#N)cnn23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
227,092,742 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCCn4cc(C5CC5)nn4)nc(NCC(c4cccc(F)c4)N4CCOCC4)n3)sc2c1 | sEH | 0 |
128,808,890 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2nc(C)ccc2OC)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
144,221,038 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1ccc2c(c1)oc1ccccc12 | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
165,068,854 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.Nc1ccc(O)cc1Cl | NC(=O)C1=NOC(CNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)C1 | HSA | 0 |
38,189,176 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | COC(CN)C1CCOC1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(OC)C2CCOC2)nc(NCC(C)S(N)(=O)=O)n1 | HSA | 0 |
130,832,452 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CN1CC(CCN)CC1=O | CCN1CCN(Cc2ccc(Nc3nc(NCCC4CC(=O)N(C)C4)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)nc2)CC1 | HSA | 0 |
27,380,973 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCC(c1cccs1)N1CCOCC1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NCC(c3cccs3)N3CCOCC3)n2)c1 | BRD4 | 0 |
46,209,903 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cc(Cl)nc(Cl)n1 | Cc1sc(CCNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)nc1-c1ccccc1 | BRD4 | 0 |
264,259,505 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1ccnc1N | Cn1ccnc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
260,298,550 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccnc(Cl)c1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccnc(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
113,691,916 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCC1CCN(c2ccncc2)CC1 | Cc1ccc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(Cl)n1 | HSA | 0 |
238,912,565 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CSCc1nnc(CN)[nH]1.Cl | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4nnc(CSC)[nH]4)nc(NC4(CC(=O)N[Dy])CCCCC4)n3)ccc2n1 | sEH | 0 |
23,055,059 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1nc2ccc(Cl)cc2s1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | sEH | 0 |
140,420,593 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)sc1C | HSA | 0 |
248,791,874 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCc1nc(-c2ccsc2)no1 | Cc1ccc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1Br | sEH | 0 |
248,639,761 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CC(C)(CN)C(=O)N1CCCC1 | COc1cc(CNc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c2ccccc2n1 | HSA | 0 |
240,306,703 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(CNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)N[Dy] | HSA | 0 |
224,607,524 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
83,745,136 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)C(=O)CCC3)n1 | HSA | 0 |
215,706,356 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])c1c(Nc2nc(Nc3nccnc3Br)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)cccc1[N+](=O)[O-] | sEH | 0 |
64,548,500 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ccc(N)cc1[N+](=O)[O-] | Cc1c(N)cccc1Br | COc1ccc(Nc2nc(Nc3cccc(Br)c3C)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | sEH | 0 |
185,821,358 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)c(C)n1 | sEH | 0 |
135,967,178 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1ccnc1N | Cn1ccnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | sEH | 0 |
149,695,783 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
140,237,074 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1n[nH]c2ncccc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2coc3ccccc23)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 0 |
54,441,281 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ncc(Cl)nc1Cl | Nc1cc(Br)cn2ccnc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3cc(Br)cn4ccnc34)n2)c1C | sEH | 0 |
108,830,434 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5cccc(-n6cncn6)c5)nc(N[C@@H](Cc5csc6ccccc56)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | HSA | 0 |
159,529,722 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3CCNC(=O)C3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)c1C | BRD4 | 0 |
279,410,831 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCc3cn[nH]c3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)C1 | sEH | 0 |
182,303,937 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
31,919,663 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CSc1ccc(CN)o1.Cl | Nc1ccc(F)c(C(F)(F)F)c1 | COc1cc(Nc2nc(NCc3ccc(SC)o3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
177,082,839 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
155,958,839 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CNC(=O)c1cc(Oc2ccc(Nc3nc(NC[C@@H]4CCO[C@H]4c4ccnn4C)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 0 |
150,312,028 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c1 | HSA | 0 |
265,295,969 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | NCCOc1cccnc1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCOc2cccnc2)nc(NCC2C=CCC2)n1)N[Dy] | sEH | 0 |
205,569,288 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCC3(OCCO)CCC3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
294,343,734 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1C | Cn1nccc1N | COC(=O)c1ccc(Nc2nc(Nc3ccnn3C)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc1C | BRD4 | 0 |
198,582,445 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CS(=O)C1(CN)CCC1 | COc1nc(Br)ccc1Nc1nc(NCC2(S(C)=O)CCC2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
24,262,053 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cncc(N)n1 | COc1ccc2nnc(CN)n2n1 | CCc1cccc(Nc2nc(NCc3nnc4ccc(OC)nn34)nc(Nc3cncc(OC)n3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
76,822,384 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC3C=CCC3)nc(NC3(C(=O)N[Dy])CCC3)n2)c(Cl)n1 | HSA | 0 |
159,870,319 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)C(C)(C)O1 | HSA | 0 |
94,921,857 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1c(O)ncnc1O | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2c(O)ncnc2O)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
15,436,006 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(=O)c1ccc(N)cc1C | Nc1nc(F)nc2nc[nH]c12 | COC(=O)c1ccc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cc1C | HSA | 0 |
86,773,667 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nnc(S)s1 | N#Cc1cccc(Nc2nc(Nc3nnc(S)s3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | sEH | 0 |
266,440,461 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCCNC(=O)c2ccccc2F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
24,859,507 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CCc1cccc(Nc2nc(NCCNC(=O)NC(C)C)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
293,938,439 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | N#Cc1ncc(N)cc1C(F)(F)F | N#Cc1ncc(Nc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
95,675,864 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(Cl)cc2F)nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
66,964,489 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
39,543,577 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CSc1ccc(CN)cc1C#N.Cl | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3ccc(SC)c(C#N)c3)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)nc1 | HSA | 0 |
259,084,227 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc(-c2cnco2)cc1 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(-c3cnco3)cc2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
145,987,517 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | C#Cc1ccc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
262,345,980 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1cocn1 | O=C(C[C@@H]1CCCN1c1nc(NCc2cocn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 0 |
171,130,990 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CC1CCCC(CNc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)O1 | HSA | 0 |
158,927,224 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1ncnc2[nH]ncc12 | O=C1CCc2cc(Nc3nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])nc(Nc4ncnc5[nH]ncc45)n3)ccc21 | HSA | 0 |
271,906,709 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1cncc(F)c1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCc2ccno2)nc(Nc2cncc(F)c2)n1)N[Dy] | sEH | 0 |
215,731,364 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1cc(C(F)(F)F)cnc1Cl | C=C1CCC(CNc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 0 |
295,026,310 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1Br | Nc1ncnc2[nH]cnc12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | HSA | 0 |
290,788,626 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(Nc3cccc4[nH]ccc34)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
279,571,634 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCc3ncon3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
22,008,802 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COCC1(CN)CCCCC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CCOc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(NCC3(COC)CCCCC3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
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