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 |
|---|---|---|---|---|---|---|
147,268,133 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COC(=O)c1cncc(Nc2nc(NCc3cncn3C)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
202,463,369 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
17,451,534 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | CC1CC(CN)C(C)O1 | CC(=O)SCCNc1nc(NCC2CC(C)OC2C)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
127,139,072 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2CSC2)nc(NCc2cc(Br)cc3cccnc23)n1 | sEH | 1 |
244,556,320 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2nccc3[nH]ccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)Sc1ccccc1 | HSA | 1 |
86,290,764 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Nc1ccc(F)c(Cl)c1 | COCc1ccccc1CNc1nc(Nc2ccc(F)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
98,765,614 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | N#Cc1ccnc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,162,522 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
83,850,749 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1[nH]c(=O)ncc1F | O=c1ncc(F)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)nc3Cl)n2)[nH]1 | sEH | 1 |
190,742,540 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC(C)OC4C)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)ccc2[nH]1 | sEH | 1 |
44,646,557 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1C=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ncccc2C=O)n1)C(=O)N[Dy] | sEH | 1 |
82,881,779 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC1CN(S(=O)(=O)CCNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC(C)O1 | sEH | 1 |
44,259,827 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ncns1 | Cl.NCC1CCC2(CCC2)CO1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ncns2)n1)C(=O)N[Dy] | sEH | 1 |
83,452,820 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cnoc2C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,106,249 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(Cl)cnc1Cl | Cc1ccc(O)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)cnc3Cl)n2)n1 | sEH | 1 |
192,246,617 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nccn3C(F)F)nc(NCc3ccc(O)c4ncccc34)n2)c(O)c1 | sEH | 1 |
92,676,548 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4CCC(C)(F)C4)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,768,043 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
182,236,297 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cncc(OC)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)[nH]n1 | HSA | 1 |
81,919,763 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1ccc2c(c1)CCCC2=O | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1)CC(N)=O | sEH | 1 |
82,450,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CCSC3)n2)cn1 | sEH | 1 |
19,397,875 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1C | HSA | 1 |
82,757,114 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 1 |
258,049,286 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)ccc2[nH]1 | sEH | 1 |
17,697,900 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1ccc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
184,235,488 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(OC)c(OC)cc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cc(OC)c(OC)cc2C(=O)OC)n1 | HSA | 1 |
82,323,479 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccno1 | sEH | 1 |
131,801,254 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2nccc3cccnc23)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)NC1CCC1 | HSA | 1 |
82,150,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CC(CN)Cn1cccn1 | Cc1nccnc1Nc1nc(NCC(C)Cn2cccn2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
285,314,085 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C1OCc2cc(Nc3nc(Nc4cc(=O)[nH]c(=O)[nH]4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
190,338,306 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)ccc1=O | BRD4 | 1 |
198,230,169 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1cc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1Cl | BRD4 | 1 |
229,664,649 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
89,448,313 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.NCc1cc(Br)no1 | CCOCCCNc1nc(NCc2cc(Br)no2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
191,168,456 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)OC | sEH | 1 |
81,830,978 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cc1n[nH]c(N)c1C | CCON(CC)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2[nH]nc(C)c2C)n1 | sEH | 1 |
54,990,034 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc3cnccc3s2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
123,154,560 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCCC(C)S(C)=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
97,225,761 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1cccc2c1OCO2 | COc1ccc(Nc2nc(NCc3cccc4c3OCO4)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
192,206,974 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1ncnc2[nH]cnc12 | Cn1cncc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2ncnc3[nH]cnc23)n1 | HSA | 1 |
82,001,300 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)nc1 | sEH | 1 |
82,682,585 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(-n4cncn4)c3)n2)cc1 | sEH | 1 |
270,966,641 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4CCCOCC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | sEH | 1 |
75,044,813 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(Nc4ccc5c(c4)CNCC5)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)nc12 | sEH | 1 |
83,562,320 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=c1[nH]ccn2c(CCNc3nc(NCCC4OCCc5ccccc54)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nnc12 | sEH | 1 |
83,231,456 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.NCC(F)(F)C1CC1 | Cc1nc(Nc2nc(NCC(F)(F)C3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
17,708,505 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(-c2cc(N)on2)c1 | Cl.Cl.NCc1ccc2scnc2c1 | COc1cccc(-c2cc(Nc3nc(NCc4ccc5scnc5c4)nc(NC(CC(C)C)C(=O)N[Dy])n3)on2)c1 | BRD4 | 1 |
7,013,998 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1nc2ccc(Cl)cc2s1 | C=CCC(Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2nc3ccc(Cl)cc3s2)n1)C(=O)N[Dy] | HSA | 1 |
18,714,164 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Nc1n[nH]c2cc(Cl)ccc12 | COC(=O)c1cncc(Nc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | sEH | 1 |
19,546,301 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | sEH | 1 |
81,779,012 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC1(C)CCOC1CCNc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
106,991,699 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)nn1 | sEH | 1 |
82,422,323 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
168,966,880 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(CN4CCN(CC)CC4)cn3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)o1 | HSA | 1 |
187,931,259 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
16,129,149 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cccnc1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cccnc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
164,512,081 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1nc2cccc(Br)n2n1 | C#Cc1ccc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cc1 | HSA | 1 |
83,029,190 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.NCC(=O)N1CCCO1 | COc1c(F)ccc(F)c1CNc1nc(NCC(=O)N2CCCO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,272,829 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCCNC(=O)c2ccccc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1cnccn1 | sEH | 1 |
227,444,868 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1 | BRD4 | 1 |
187,721,149 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCc1ccnc(C(N)=O)c1 | Cc1c(Br)cncc1CNc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 1 |
108,359,876 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
256,788,869 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1CSC1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)C(=O)N1 | sEH | 1 |
18,089,977 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cocn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cocn4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
17,654,732 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCOCCCN | Cl.NCC12CC3CC(CC(C3)C1)C2 | COCOCCCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 1 |
210,758,539 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | HSA | 1 |
65,678,735 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 1 |
253,868,556 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1ncccc1C=O | CC(=O)SCCNc1nc(Nc2ncccc2C=O)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
257,622,526 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | HSA | 1 |
259,267,059 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ncc[nH]c1=O | NCc1cc2c(s1)CCSC2 | O=C(C[C@@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ncc[nH]c2=O)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
82,469,216 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1nccc2cccnc12 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccc3cccnc23)n1)NC1CCCC1 | sEH | 1 |
265,503,455 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
137,080,015 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2ccc(Cl)nc2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)NCc1ccccc1 | HSA | 1 |
217,944,051 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc2ccc(Cl)cc2s1 | CC(C)Cn1cnc2c(Nc3nc(Nc4ccnc(C(=O)N[Dy])c4)nc(Nc4nc5ccc(Cl)cc5s4)n3)nc3ccccc3c21 | BRD4 | 1 |
210,743,233 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3nc4c(s3)CCCC4)n2)c1C(=O)O | HSA | 1 |
19,693,506 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CCCC(CN)O1 | Nc1ccc(F)c(C(F)(F)F)c1 | CCC(C)C(Nc1nc(NCC2CCCC(C)O2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,940,886 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CN1CCN(C(=O)CN)CC1 | COc1c(F)ccc(F)c1CNc1nc(NCC(=O)N2CCN(C)CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,056,331 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.NCc1cc(F)c(Cl)cc1F | COc1ccc(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
52,472,884 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
235,141,434 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 1 |
52,044,634 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(C)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
237,485,241 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ncccc1C=O | NCc1ccc(CN2CCCC2=O)cc1 | O=Cc1cccnc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
65,193,547 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(F)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4F)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
31,556,050 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ncc(Cl)cc1Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cnc(OC)cc2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2Cl)n1 | HSA | 1 |
77,810,524 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NC3(C(=O)N[Dy])CCCC3)n2)c1 | HSA | 1 |
203,103,547 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)NCCN4CCOCC4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
74,680,185 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,726,920 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CC(C)c1nc(N)sc1Br | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(C(C)C)c(Br)s3)n2)n1 | sEH | 1 |
252,430,673 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c1 | sEH | 1 |
229,040,781 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COc1cc2c(cc1CNc1nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n1)OCO2 | BRD4 | 1 |
52,102,084 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cl)cc1F | NCc1nc2ccccc2s1 | Cc1cc(C)c(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(Cl)cc3F)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
81,749,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NC1CCC(=O)CC1 | CC(C)(CCC#N)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2CCC(=O)CC2)n1 | sEH | 1 |
184,629,722 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Br.NCc1cccc(Br)n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3cccc(Br)n3)n2)cc1Cl | sEH | 1 |
64,940,418 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cocn1 | Nc1ccc2c(c1)COC2=O | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cocn3)nc(Nc3ccc4c(c3)COC4=O)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
74,795,640 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCC1CCC2CC2C1 | N#Cc1ccc(Nc2nc(NCC3CCC4CC4C3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
292,246,242 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
285,420,064 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2nccc3cccnc23)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
117,355,109 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)[nH]n1 | sEH | 1 |
55,854,158 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cnc(N)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cnc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cn1 | sEH | 1 |
187,900,588 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4c(s3)COCC4)n2)cc1 | HSA | 1 |
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