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 |
|---|---|---|---|---|---|---|
85,166,698 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nnn[nH]1 | COC(=O)c1cncc(Nc2nc(Nc3nnn[nH]3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1 | HSA | 1 |
82,313,684 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCSC1 | sEH | 1 |
81,891,563 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
217,296,886 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1cc[nH]n1 | O=C(N[Dy])c1ncccc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
208,425,928 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1ncnc(Cl)c1Cl | Cc1c(Br)cccc1Nc1nc(Nc2cccc(Br)c2C(=O)N[Dy])nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 1 |
41,895,794 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c1 | sEH | 1 |
86,979,156 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H](Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(F)nc2)n1)C1CCCCC1 | BRD4 | 1 |
83,553,560 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCC1(CO)CC=CC1 | O=C(CCNc1nc(NCC2(CO)CC=CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCN(c2ccccn2)CC1 | sEH | 1 |
104,150,260 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCOCCCN | CCOCCCNc1nc(NCc2cnc3n2CCOC3)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
292,246,905 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cl.NCCc1nc2c(s1)COCC2 | COc1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
267,616,106 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | NCCc1ncc(Br)s1 | N#CC1=C(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CCC1 | sEH | 1 |
175,629,460 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | N#Cc1ccc2nc(N)sc2c1 | COCOCCCNc1nc(Nc2nc3ccc(C#N)cc3s2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | HSA | 1 |
218,075,490 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | N#Cc1ccc(N)cc1 | COC(=O)c1cc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccc1Cl | BRD4 | 1 |
83,570,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCN3CC4CCC3C4)nc(NCc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
38,735,414 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2ccc3[nH]c(C)cc3c2)n1 | sEH | 1 |
289,516,450 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cc(=O)c(O)co2)nc(NCc2nc3c(s2)CCCCC3)n1 | HSA | 1 |
51,887,729 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Nc1ncns1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncns3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
159,865,999 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3nnn[nH]3)n2)c1 | HSA | 1 |
53,893,010 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCC3(c4ccncc4)CC3)n2)c1C | sEH | 1 |
260,231,255 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
284,610,099 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1ccc(CNc2nc(NCc3cc(C)nc(Cl)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
17,106,824 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NCCC3CSC3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1C(F)F | sEH | 1 |
82,078,019 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)nn3-c3ccccc3)n2)c1 | sEH | 1 |
262,863,785 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCC(=O)NS(C)(=O)=O)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
36,460,865 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccccc1CN1CCCC1=O | COc1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccccc3CN3CCCC3=O)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
30,401,743 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | N#Cc1cnn(-c2ccccc2)c1N | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2cccc3[nH]ccc23)nc(Nc2c(C#N)cnn2-c2ccccc2)n1 | HSA | 1 |
130,580,088 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(OC(F)F)cc2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
17,963,253 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
159,557,951 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | sEH | 1 |
290,577,112 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
65,636,490 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(N)cc1OC | Cc1cscc1CN | COc1ccc(Nc2nc(NCc3cscc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1OC | BRD4 | 1 |
87,265,967 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.Cl.NCc1cncc(F)c1 | CCOC(CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)CN(C)C | sEH | 1 |
83,481,491 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCc1ccc(Oc2cccnc2)c(F)c1 | Cn1cc(CNc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
74,791,920 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
167,206,537 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | HSA | 1 |
71,999,709 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc2c(c1)CNC2=O | CCC(CC)(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
57,276,335 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCc1ccsc1Br | Cc1ccc(C[C@H](Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCc3ccsc3Br)n2)C(=O)N[Dy])cc1 | sEH | 1 |
81,875,207 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.NCC(F)(F)CC1CC1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(F)(F)CC4CC4)n3)cc2)ccn1 | sEH | 1 |
54,515,045 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(NCC(C)(C)CCC#N)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
20,373,359 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CC(CN)c1c(Cl)cccc1Cl | CCC(C)C(Nc1nc(NCCC2CSC2)nc(NCC(C)c2c(Cl)cccc2Cl)n1)C(=O)N[Dy] | sEH | 1 |
180,757,405 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3cccc4cnccc34)n2)ccc1Br | HSA | 1 |
227,199,037 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCCC4CCCC4(F)F)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)sc2c1 | HSA | 1 |
168,684,051 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccc(F)c(Cl)c3F)n2)cc1 | BRD4 | 1 |
17,715,303 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCCCCOc2ccccc2OC)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
190,815,709 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
284,220,866 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc3c(c2)CNCC3)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
291,717,519 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
176,398,375 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
96,389,879 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCc3nccn3-c3ccccc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)C(C)(C)O1 | sEH | 1 |
182,803,618 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)nc(Nc4cc(Cl)nc(Cl)n4)n3)ccc2[nH]1 | HSA | 1 |
83,802,098 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccnc(Cl)c3)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
82,329,173 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCc3ccc(CN4CCCC4=O)cc3)n2)CC1 | sEH | 1 |
246,031,321 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cncc(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
56,465,849 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Cn2ccnc2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)n1 | sEH | 1 |
187,935,563 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.NCc1nnc2ncccn12 | O=C(CNc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)NCc1ccncc1 | sEH | 1 |
82,409,051 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2C#N)n1 | sEH | 1 |
82,151,459 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1nccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1 | sEH | 1 |
284,683,599 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CC(CCN)S(C)=O | Cc1c(CNc2nc(NCCC(C)S(C)=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 1 |
82,330,454 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc2c1CCCC2 | sEH | 1 |
82,054,706 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1cnc(Br)cn1 | Cc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Br)cn3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
152,310,105 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCC1CC1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCC2CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
274,541,017 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1nncs1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc(Nc2nncs2)n1)c1ccc(F)cc1)N[Dy] | HSA | 1 |
105,851,637 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CC(=O)SCCN.Cl | COC(=O)c1cc(Nc2nc(NCCSC(C)=O)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
74,176,197 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1ccc2ncccc2c1 | CCC(C)(O)CCNc1nc(Nc2ccc3ncccc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
17,663,541 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
91,329,927 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
229,053,150 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | CN1CC(CCN)CC1=O | COc1ccc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
55,349,692 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1cn[nH]c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 1 |
275,202,168 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCc1cnoc1C1CC1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2cnoc2C2CC2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
199,775,076 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.Cn1cc(N)ccc1=O | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 1 |
39,032,626 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 1 |
125,955,895 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC(O)c2ccncc2)n1 | HSA | 1 |
19,202,236 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ncns1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncns4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | HSA | 1 |
127,250,256 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | BRD4 | 1 |
246,748,668 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCc1nc2c(s1)CCC2 | Cn1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1=O | BRD4 | 1 |
227,545,603 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)n3)sc2c1 | HSA | 1 |
32,728,014 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CSc1nnc(CN)s1 | COc1cc(Nc2nc(NCc3nnc(SC)s3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
82,683,881 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3cccc(-n4cncn4)c3)n2)CC1 | sEH | 1 |
166,868,202 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCc1cnc(-c2ccccc2)s1 | COC(=O)c1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1F | BRD4 | 1 |
17,788,209 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ncc1CN | Nc1ccc2c(c1)COC2=O | Cc1cc(F)ncc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,029,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)n1 | sEH | 1 |
19,263,882 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCSC1 | Nc1ccc2nsnc2c1 | CC(OC(C)(C)C)C(Nc1nc(NCC2(O)CCSC2)nc(Nc2ccc3nsnc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
74,594,330 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3cncc(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)C1 | sEH | 1 |
74,525,586 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCC(c1cccs1)N1CCOCC1 | Cc1ncccc1Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
214,273,489 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 1 |
64,068,090 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncnc2[nH]cnc12 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3ncnc4[nH]cnc34)n2)cc1 | BRD4 | 1 |
177,164,872 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 1 |
82,880,345 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Nc1nc(=O)[nH]cc1Br | CC1CCCC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(=O)[nH]cc3Br)n2)O1 | sEH | 1 |
81,727,502 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#C[Si](C)(C)C)nc3)n2)n1 | sEH | 1 |
30,598,614 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2ncccc2c1 | CCC(CNc1nc(Nc2ccc3ncccc3c2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
198,325,276 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
122,398,347 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | NCc1nc(-c2ccsc2)no1 | Cc1cc(O)ccc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
67,132,528 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1nnc2ncccn12 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
211,654,819 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
274,675,473 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CCS(=O)CCN.Cl | Nc1ccc2c(c1)CNC2=O | CCS(=O)CCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
198,206,270 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2ccncc2Cl)n1 | sEH | 1 |
250,363,491 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCCc1nccn1C(F)F | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCc2nccn2C(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
182,450,477 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)sc1Br | sEH | 1 |
83,780,195 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4[nH]ccc34)n2)CC1 | sEH | 1 |
7,635,677 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(Cl)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCC(=C)Cl)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | sEH | 1 |
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