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 |
|---|---|---|---|---|---|---|
128,166,677 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
38,862,663 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCC(F)(F)C1CC1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(F)(F)C2CC2)nc(NCC2(CO)CC3C=CC2C3)n1 | BRD4 | 0 |
30,435,659 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Nc1nc(Cl)c2[nH]cnc2n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | sEH | 0 |
267,547,339 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1ccc2cc(Br)ccc2c1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2ccno2)nc(Nc2ccc3cc(Br)ccc3c2)n1)N[Dy] | HSA | 0 |
72,640,878 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | NCc1nccs1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2nccs2)nc(NCC2(CO)CC=CC2)n1 | BRD4 | 0 |
144,396,800 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
179,490,593 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | sEH | 0 |
35,592,131 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | NCC1(C2CC2)CCCO1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | sEH | 0 |
41,586,864 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cccc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3ccc(Cl)cc3C(=O)OC)n2)n1 | BRD4 | 0 |
94,220,015 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Nc1nc2c(s1)COCC2 | Cn1cc(CNc2nc(Nc3nc4c(s3)COCC4)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c(Br)n1 | sEH | 0 |
122,386,763 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
158,164,740 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1cccc2sc(N)nc12 | COC(=O)c1cncc(Nc2nc(Nc3nc4c(C)cccc4s3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
118,004,946 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Nc1cc(CO)ccn1 | Cc1cc(CNc2nc(Nc3cc(CO)ccn3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
91,105,792 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cn1cc(CNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cn1 | HSA | 0 |
276,134,378 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(C[C@H]1CCCN1c1nc(NCc2ccc[n+]([O-])c2)nc(NCc2nccn2-c2ccccc2)n1)N[Dy] | sEH | 0 |
46,503,310 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Nc1ccc(F)cc1Cl | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC2(OCCO)CCC2)nc(Nc2ccc(F)cc2Cl)n1 | HSA | 0 |
234,622,059 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1ccsc1.O=C(O)C(=O)O | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ccsc2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
132,303,614 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 0 |
79,161,944 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ncncc3C#N)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cn1 | sEH | 0 |
25,725,873 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
200,444,009 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cl)nc2C(=O)N[Dy])nc(Nc2ncccc2C=O)n1 | sEH | 0 |
33,242,249 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCC1CC(C(N)=O)=NO1 | COc1nc(Cl)ncc1N | COc1cc(Nc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3cnc(Cl)nc3OC)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
44,855,248 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | CN(C)C(=O)C1CCC(CN)O1.Cl | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)n1 | HSA | 0 |
259,201,786 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccccc1-c1nnn[nH]1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(C[C@@H](Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccccc2-c2nnn[nH]2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 0 |
276,858,476 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCSCCNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
23,961,932 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(Nc2nncs2)n1 | sEH | 0 |
10,110,012 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC(=O)CCN.Cl | Cl.Cl.NCCC(=O)Nc1ccncc1 | C=CC[C@H](Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCCC(=O)NS(C)(=O)=O)n1)C(=O)N[Dy] | BRD4 | 0 |
151,299,905 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)cc1C | sEH | 0 |
199,319,529 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | BRD4 | 0 |
222,465,235 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | COC(CNc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)CC(N)=O | HSA | 0 |
142,436,576 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | sEH | 0 |
176,621,470 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | NCc1cccnc1OC(F)F | CCOc1cc2c(cc1CNc1nc(NCc3cccnc3OC(F)F)nc(Nc3cc(I)ccc3C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
278,170,001 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(F)ncc1CN | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCc3cnc(F)cc3C)nc(Nc3ccc(CC(=O)N[Dy])cc3)n1)OC(C)C2 | sEH | 0 |
114,002,249 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc(Cl)c(C#N)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
177,330,020 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1cnccn1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cnccn2)n1 | sEH | 0 |
65,763,617 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(N)cc1Br | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2ccc(C)c(Br)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)C1CCOC1 | sEH | 0 |
138,167,871 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2ccc(Cl)cn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1)NCc1ccncc1 | BRD4 | 0 |
155,778,571 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(Nc2ccc(OC(F)F)cc2)nc(Nc2nccnc2Br)n1 | HSA | 0 |
156,309,605 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2ncc[nH]2)nc(NCC2Cc3ccccc3NC2=O)n1 | sEH | 0 |
154,176,495 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCC2CC3(C2)CC3(F)F)n1 | BRD4 | 0 |
219,079,385 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1sncc1Br | CCC(CC)(CNc1nc(NCc2sncc2Br)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)OC | sEH | 0 |
69,503,771 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(F)c(F)c(F)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cc(F)c(F)c(F)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
1,855,838 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | COc1cc(C)c(N)cn1 | C#CC[C@@H](Nc1nc(NCCC2CSC2)nc(Nc2cnc(OC)cc2C)n1)C(=O)N[Dy] | sEH | 0 |
259,152,844 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc2c(c1)C(=O)CCC2 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(Nc4ccc5c(c4)C(=O)CCC5)nc(N[C@H](CC(=O)N[Dy])c4cccc(Cl)c4)n3)nc12 | HSA | 0 |
210,365,669 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCN2CCOCC2CC)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
71,744,767 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc(N2CCOCC2)cc1 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
43,590,656 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOC(C)CN | Cc1cc(N)nn1C | C=CCOC(C)CNc1nc(Nc2cc(C)n(C)n2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 0 |
230,734,065 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1cn[nH]c1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(Cl)ccc2F)n1 | BRD4 | 0 |
256,407,684 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cc(O)cc(C)c1N | Nc1ccnc(Cl)n1 | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccnc(Cl)n2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
82,487,677 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | HSA | 0 |
200,813,729 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1cncc(F)c1 | Cc1cc(C)nc(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)n1 | sEH | 0 |
84,793,416 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc(F)cc2CO)n1)CC(N)=O | BRD4 | 0 |
19,200,228 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1Br | BRD4 | 0 |
74,062,066 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
50,688,521 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 0 |
250,582,198 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCCNC(=O)C(=C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
152,121,863 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc(F)cc1Cl | Cn1ccc2cc(Nc3nc(Nc4ccc(F)cc4Cl)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
122,612,176 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Nc1cnccn1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2cnccn2)n1 | HSA | 0 |
183,044,040 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | N#Cc1ccsc1N | C=C1CCC(CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3sccc3C#N)n2)CC1 | BRD4 | 0 |
183,869,716 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)n3)sc2c1 | HSA | 0 |
136,466,554 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2nccc(OC)n2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | HSA | 0 |
96,077,495 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cc1cscc1CN | COC(CNc1nc(NCc2cscc2C)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
26,753,396 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCN2CCCS2(=O)=O)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | sEH | 0 |
255,127,756 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1cnc(N)cn1 | Cl.NCC1CCCOC1 | COC(=O)c1cnc(Nc2nc(NCC3CCCOC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cn1 | HSA | 0 |
281,154,624 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ccc2c(c1)CNC2=O | CC1(C)CCOC1CCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
48,731,975 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1c(F)cccc1N1CCCC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)nn1 | sEH | 0 |
87,911,449 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ncc(Cl)nc1Cl | O=C(CCNc1nc(Nc2ncc(Cl)nc2Cl)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1)NC1CCCC1 | HSA | 0 |
27,653,142 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)nc(Nc3cc(OC)c(OC)cc3C(=O)OC)n2)c1 | BRD4 | 0 |
16,384,028 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Nc1nccc(=O)[nH]1 | CC(C)(CCC#N)CNc1nc(Nc2nccc(=O)[nH]2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
295,232,011 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1F | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3ncccc3F)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc1O | HSA | 0 |
164,516,773 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1ccc2ncccc2c1 | C=C(C)COCCNc1nc(Nc2ccc3ncccc3c2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | HSA | 0 |
214,725,520 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CC(CN)c1nccs1 | CCN(CCCNc1nc(NCC(C)c2nccs2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
100,093,292 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)[nH]c1=O | sEH | 0 |
84,447,928 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1cccc(CNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | HSA | 0 |
167,026,194 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | N#Cc1cncnc1N | Cc1cc(=O)oc2cc(Nc3nc(Nc4cc(C(=O)N[Dy])ccc4Cl)nc(Nc4ncncc4C#N)n3)ccc12 | BRD4 | 0 |
137,744,146 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCCN3CCNC(=O)C3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c(C)o1 | HSA | 0 |
125,063,931 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(Nc3cc(F)cc(F)c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
73,896,136 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | NCc1ccsc1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2ccsc2)nc(Nc2ccc(Cl)nc2)n1 | HSA | 0 |
45,053,453 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)nc1C | sEH | 0 |
99,600,566 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1)NC1CCC1 | sEH | 0 |
58,529,842 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCc1coc2ccccc12 | Cl.NCCn1cnnn1 | Cc1ccc(Nc2nc(NCCc3coc4ccccc34)nc(NCCn3cnnn3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
189,293,162 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)o1 | sEH | 0 |
256,452,334 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cnc(N)s1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3ncc(C)s3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)[nH]1 | HSA | 0 |
14,352,020 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COC(=O)c1ccnc(N)c1 | COC(=O)c1cnccc1N | COC(=O)c1ccnc(Nc2nc(Nc3ccncc3C(=O)OC)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)c1 | sEH | 0 |
252,862,586 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC1CCOC2(CCOCC2)C1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cn1 | sEH | 0 |
12,055,294 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | HSA | 0 |
6,033,093 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | C=CCC(CC=C)(Nc1nc(NCCC2CC2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
220,677,639 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1ccc2ncoc2c1 | O=C(N[Dy])c1cncc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3ccc4ncoc4c3)n2)n1 | BRD4 | 0 |
231,251,020 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2nnc(-c3ccccc3OC)s2)n1 | HSA | 0 |
271,418,858 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | N#Cc1nc[nH]c1N | CN(C)c1ncccc1CNc1nc(Nc2[nH]cnc2C#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
51,896,129 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1ccnc1N | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cc1cc(C)c(Nc2nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])nc(Nc3nccn3C)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
109,445,912 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | sEH | 0 |
168,538,249 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCCNC(=O)c1ccccc1F | O=C(CCNc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1)NC1CCCC1 | HSA | 0 |
46,674,399 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | BRD4 | 0 |
6,117,280 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CS(=O)(=O)NC1CCCC1CN.Cl | C=CCC(CC=C)(Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NCC2CCCC2NS(C)(=O)=O)n1)C(=O)N[Dy] | HSA | 0 |
66,444,097 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncccc1F | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ncccc3F)n2)cc1 | HSA | 0 |
270,835,173 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCc1ccnc(-n2cncn2)c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2ccnc(-n3cncn3)c2)n1)N[Dy] | BRD4 | 0 |
193,420,986 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1C | BRD4 | 0 |
101,327,630 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCCC(=O)N1CCN(c2ccccn2)CC1 | C=C(Cl)CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
187,283,893 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1)c1ccc(F)cc1 | HSA | 0 |
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