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 |
|---|---|---|---|---|---|---|
234,644,276 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ccccc1-c1csc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccccc1-c1csc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3CC(C(=O)N[Dy])C3)n2)n1 | sEH | 1 |
27,100,893 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | NCc1cc2c(s1)CCSC2 | COC(=O)CC(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
29,201,376 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nnsc1CN | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2snnc2C)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
55,701,394 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(C)c1cccnc1CN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCc3ncccc3N(C)C)n2)cc1 | HSA | 1 |
163,286,556 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
82,617,944 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3CO)n2)N1 | sEH | 1 |
196,798,568 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
51,677,914 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nnc(S)s1 | Cc1cc(C)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nnc(S)s3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
67,225,633 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Nc1cc(=O)[nH]c(=O)[nH]1 | N#Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
127,251,051 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cc(F)cc(F)c1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
234,107,506 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc2c(c1)CNCC2 | Nc1nc[nH]n1 | O=C(N[Dy])C1CCN(c2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3nc[nH]n3)n2)C1 | HSA | 1 |
72,030,996 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CCn1nccc1CN | CCOc1cc(Nc2nc(NCc3ccnn3CC)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
206,931,619 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 1 |
237,005,723 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCC1CCCC1(F)F | NCCC1CSC1 | O=C(CC(Nc1nc(NCCC2CSC2)nc(NCCC2CCCC2(F)F)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
207,264,337 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cl.NCc1nnc2ncccn12 | COc1ccc(Cl)c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 1 |
18,104,125 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2ncccn12 | NCc1ccccc1CN1CCCC1=O | CC(C)CC(Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCc2nnc3ncccn23)n1)C(=O)N[Dy] | HSA | 1 |
284,402,616 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(CCNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
96,685,443 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
86,335,735 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(O)c(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | HSA | 1 |
47,840,606 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccc2nsnc2c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
48,896,074 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)CNCC2 | Cn1cc(N)cn1 | Cc1cc(Br)c(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cnn(C)c3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
206,385,091 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4ccc5ncccc5c4)n3)ccc2c1 | HSA | 1 |
268,502,889 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(Br)n1 | BRD4 | 1 |
83,592,314 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
65,099,190 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc4c(c3)CNC4=O)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
65,746,539 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)nn1C | N#Cc1c[nH]nc1N | Cc1cc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)nn1C | BRD4 | 1 |
82,343,312 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4scnc4c3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)CC1 | sEH | 1 |
82,710,809 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3[N+](=O)[O-])n2)n[nH]c1=O | sEH | 1 |
276,106,267 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(C[C@H]1CCCN1c1nc(NCC=Cc2cccnc2)nc(NCCC(=O)NCc2ccccc2)n1)N[Dy] | HSA | 1 |
82,597,424 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)CC1 | sEH | 1 |
82,405,961 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C#N)n2)[nH]1 | sEH | 1 |
198,817,650 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c1Cl | BRD4 | 1 |
82,668,677 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)OCCCO3)n1)Oc1ccccc1C | sEH | 1 |
263,068,321 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)N[Dy] | HSA | 1 |
252,246,147 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ccc1=O | BRD4 | 1 |
214,187,647 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
43,819,350 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(CN)c(Br)cn1 | Nc1n[nH]c2cc(Cl)ccc12 | COc1cc(CNc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c(Br)cn1 | BRD4 | 1 |
237,293,238 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cc(F)ccc1N | N#Cc1cc(F)ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
173,879,003 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1nncs1 | NC(=O)c1cc(CNc2nc(Nc3nncs3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)ccn1 | sEH | 1 |
163,676,151 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CS(=O)CCCCN | COc1ccc(CNc2nc(NCCCCS(C)=O)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c(C)c1OC | BRD4 | 1 |
255,105,174 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CNC(=O)c1ccc(Nc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
187,899,569 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
270,281,498 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cn1cc(C2(CN)CCCO2)cn1 | CCC(CNc1nc(NCC2(c3cnn(C)c3)CCCO2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)Oc1ccccc1C | sEH | 1 |
1,731,213 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(C(F)(F)F)co1 | CC(CCN)S(C)=O | C#CC[C@@H](Nc1nc(NCCC(C)S(C)=O)nc(NCc2cc(C(F)(F)F)co2)n1)C(=O)N[Dy] | BRD4 | 1 |
160,948,471 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)nc1C | HSA | 1 |
74,213,871 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cc1cnc(O)c(N)c1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(C)cnc3O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)C1 | BRD4 | 1 |
82,910,270 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NC/C=C/Br | CCOC(=O)c1ncccc1Nc1nc(NC/C=C/Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,766,787 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CC(F)(F)CN.Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(F)F)n1)S(N)(=O)=O | sEH | 1 |
83,414,276 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCOCC(F)F)nc(NCC3CCOCC34CCCC4)n2)CC1 | sEH | 1 |
190,918,722 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | N#Cc1ccsc1N | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3sccc3C#N)n2)c(C)c1OC | BRD4 | 1 |
112,707,112 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1)C1CCCC1 | HSA | 1 |
82,891,826 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)Cc1nc(N)sc1C | CCN(CCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(CC(=O)OC)c(C)s2)n1)S(C)(=O)=O | sEH | 1 |
83,230,808 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | sEH | 1 |
31,380,606 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1ncc(C#N)c1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(C#N)cnn3C)n2)cn1 | BRD4 | 1 |
195,741,727 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1cn2nc(Cl)ccc2n1 | O=C1CSC(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cn4nc(Cl)ccc4n3)n2)=N1 | HSA | 1 |
29,736,514 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCSSC)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)n1 | HSA | 1 |
82,933,787 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1nnn[nH]1 | CN(C)c1cccnc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nnn[nH]2)n1 | sEH | 1 |
270,228,266 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)nn1 | sEH | 1 |
82,745,438 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
27,743,555 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)c1 | sEH | 1 |
81,896,081 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1ccc(F)c(Cl)c1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3)n2)cc1OC | sEH | 1 |
25,874,367 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.Cn1cc(N)ccc1=O | CN(c1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc(=O)n(C)c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
83,493,335 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(F)c2C#N)n1)c1c(Cl)cccc1Cl | sEH | 1 |
83,367,314 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
252,463,698 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
207,533,427 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cn2cccc(F)c2n1 | Cn1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)ccc1=O | BRD4 | 1 |
55,813,611 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc(N)ccn1 | CC(=O)SCCN.Cl | COc1cc(Nc2nc(NCCSC(C)=O)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)ccn1 | BRD4 | 1 |
276,649,192 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Nc1ncnc2[nH]ncc12 | O=C(C[C@H]1CCCN1c1nc(Nc2ccsc2)nc(Nc2ncnc3[nH]ncc23)n1)N[Dy] | HSA | 1 |
272,875,844 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
82,783,430 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Cl)n2)n1 | sEH | 1 |
113,969,833 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H](Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2n[nH]c3cc(F)ccc23)n1)C1CCCCC1 | HSA | 1 |
255,778,571 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(-c5cccc(Br)c5)no4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccc2[nH]1 | sEH | 1 |
82,466,507 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3ccnc(Cl)n3)n2)CC1 | sEH | 1 |
82,339,442 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCC=C(Cl)Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC=C(Cl)Cl)nc(NCCn3cnnn3)n2)CC1 | sEH | 1 |
33,966,544 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cnccc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1cnccc1Nc1nc(Nc2cc(OC)ccc2C(=O)N[Dy])nc(Nc2n[nH]cc2C(=O)OC)n1 | HSA | 1 |
174,623,406 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
262,586,688 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nccc(=O)[nH]1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3nccc(=O)[nH]3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1 | BRD4 | 1 |
116,171,676 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Nc1ccc2c(c1)CNC2=O | Cn1nccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
32,214,926 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC(C)(CN)CCC#N | COc1cc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCC(C)(C)CCC#N)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 1 |
188,267,007 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC#CCN | CCC#CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
77,376,069 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cc1cc(N)n[nH]1 | CC(=O)SCCNc1nc(Nc2cc(C)[nH]n2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 1 |
89,875,223 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)C(F)(F)F)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
123,981,447 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 1 |
72,415,441 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
195,131,623 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ccnc(N)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2cc(OC)ccn2)n1 | HSA | 1 |
83,581,721 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCc1nc2cnccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3coc4ccccc34)nc(NCc3nc4cnccc4s3)n2)CC1 | sEH | 1 |
253,295,903 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC4CCC(=O)CC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccccc4Cl)n3)ccc2[nH]1 | sEH | 1 |
71,676,677 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cc(Cl)cnc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(CC[C@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 1 |
268,619,689 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)o1 | HSA | 1 |
137,939,093 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c1 | sEH | 1 |
82,296,215 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCCC3CCCC3(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,247,597 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Nc1nc2ccccc2[nH]1 | O=C1CCC(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4[nH]3)n2)CC1 | sEH | 1 |
83,266,259 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC=Cc4cccnc4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)n2n1 | sEH | 1 |
192,744,343 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(Nc3cccc4cnccc34)n2)c(O)c1 | HSA | 1 |
83,590,520 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
101,944,070 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCCc2cc(Br)c(Br)s2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,180,352 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc2ccccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCC=Cc3cccnc3)nc(Nc3nc4ccccc4o3)n2)CC1 | sEH | 1 |
36,675,646 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NC1=NC(=O)CS1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NC3=NC(=O)CS3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
119,976,633 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)CNC2=O | CN(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
18,592,680 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1ccc(CN2CCCC2=O)cc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
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