Compile Data Set for Download or QSAR
Found 7 Enz. Inhib. hit(s) with all data for entry = 50010095
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50240586(CHEMBL4098982)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1
Show InChI InChI=1S/C45H55N9O5/c1-3-37(46-2)42(56)52-40-33(28-50-41(55)32-16-8-5-9-17-32)20-21-36-22-23-38(54(36)45(40)59)43(57)51-39(31-14-6-4-7-15-31)44(58)49-26-27-53(29-34-18-10-12-24-47-34)30-35-19-11-13-25-48-35/h4-19,24-25,33,36-40,46H,3,20-23,26-30H2,1-2H3,(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t33-,36+,37+,38+,39+,40+/m1/s1
Affinity DataIC50: 91nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50535120(CHEMBL4451097)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)N(Cc1ccccn1)Cc1ccccn1)c1ccccc1
Show InChI InChI=1S/C43H50N8O5/c1-3-35(44-2)40(53)48-38-31(26-47-39(52)30-16-8-5-9-17-30)20-21-34-22-23-36(51(34)43(38)56)41(54)49-37(29-14-6-4-7-15-29)42(55)50(27-32-18-10-12-24-45-32)28-33-19-11-13-25-46-33/h4-19,24-25,31,34-38,44H,3,20-23,26-28H2,1-2H3,(H,47,52)(H,48,53)(H,49,54)/t31-,34+,35+,36+,37+,38+/m1/s1
Affinity DataIC50: 370nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50535123(CHEMBL4552544)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)N\N=C\c1cccc(CC=C)c1O)c1ccccc1
Show InChI InChI=1S/C42H51N7O6/c1-4-13-29-18-12-19-31(37(29)50)26-45-48-41(54)35(27-14-8-6-9-15-27)46-40(53)34-23-22-32-21-20-28(24-25-44-38(51)30-16-10-7-11-17-30)36(42(55)49(32)34)47-39(52)33(5-2)43-3/h4,6-12,14-19,26,28,32-36,43,50H,1,5,13,20-25H2,2-3H3,(H,44,51)(H,46,53)(H,47,52)(H,48,54)/b45-26+/t28-,32+,33+,34+,35+,36+/m1/s1
Affinity DataIC50: 1.09E+3nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50535122(CHEMBL4452878)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1
Show InChI InChI=1S/C45H55N9O5/c1-3-37(46-2)42(56)52-40-33(28-50-41(55)32-16-8-5-9-17-32)20-21-36-22-23-38(54(36)45(40)59)43(57)51-39(31-14-6-4-7-15-31)44(58)49-26-27-53(29-34-18-10-12-24-47-34)30-35-19-11-13-25-48-35/h4-19,24-25,33,36-40,46H,3,20-23,26-30H2,1-2H3,(H,49,58)(H,50,55)(H,51,57)(H,52,56)/t33-,36+,37+,38+,39-,40+/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50535119(CHEMBL4457255)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N(Cc1ccccn1)Cc1ccccn1
Show InChI InChI=1S/C35H43N7O4/c1-3-29(36-2)33(44)40-31-25(21-39-32(43)24-11-5-4-6-12-24)15-16-28-17-18-30(42(28)35(31)46)34(45)41(22-26-13-7-9-19-37-26)23-27-14-8-10-20-38-27/h4-14,19-20,25,28-31,36H,3,15-18,21-23H2,1-2H3,(H,39,43)(H,40,44)/t25-,28+,29+,30+,31+/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM36363(CID6851947 | PAC-1 | US10166229, Example PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
TargetE3 ubiquitin-protein ligase XIAP(Homo sapiens (Human))
Istituto di Scienze e Tecnologie Molecolari (ISTM)

Curated by ChEMBL
LigandPNGBDBM50535121(CHEMBL4452014)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)c2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](C(=O)N(Cc1ccccn1)Cc1ccccn1)c1ccccc1
Show InChI InChI=1S/C43H50N8O5/c1-3-35(44-2)40(53)48-38-31(26-47-39(52)30-16-8-5-9-17-30)20-21-34-22-23-36(51(34)43(38)56)41(54)49-37(29-14-6-4-7-15-29)42(55)50(27-32-18-10-12-24-45-32)28-33-19-11-13-25-46-33/h4-19,24-25,31,34-38,44H,3,20-23,26-28H2,1-2H3,(H,47,52)(H,48,53)(H,49,54)/t31-,34+,35+,36+,37-,38+/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid