Compile Data Set for Download or QSAR
Found 11 Enz. Inhib. hit(s) with all data for entry = 50040831
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400788(CHEMBL2203612)
Show SMILES Cc1nc2ccccc2n1[C@H]1C[C@@H]2COC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4O2/c1-20-30-27-12-5-6-13-28(27)33(20)23-16-24-18-35-19-25(17-23)32(24)15-14-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25-,26-/m0/s1
Affinity DataKi:  42nMAssay Description:Displacement of [3H]dofetilide from human ERGMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400791(CHEMBL2203619)
Show SMILES Cc1nc2ccccc2n1C1(C)CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
Show InChI InChI=1S/C28H36N4O/c1-21-29-25-13-6-7-14-26(25)32(21)28(2)16-19-31(20-17-28)18-15-24(22-9-4-3-5-10-22)30-27(33)23-11-8-12-23/h3-7,9-10,13-14,23-24H,8,11-12,15-20H2,1-2H3,(H,30,33)/t24-/m0/s1
Affinity DataIC50: 1.20nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400795(CHEMBL2203615)
Show SMILES Cc1nc2ccccc2n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25-,26-/m0/s1
Affinity DataIC50: 2nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400794(CHEMBL2203616)
Show SMILES Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25+,26-/m0/s1
Affinity DataIC50: 6nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400787(CHEMBL2203613)
Show SMILES C[C@H]1C[C@@H](C[C@@H](C)N1CC[C@H](NC(=O)C1CCC1)c1ccccc1)n1c(C)nc2ccccc12
Show InChI InChI=1S/C29H38N4O/c1-20-18-25(33-22(3)30-27-14-7-8-15-28(27)33)19-21(2)32(20)17-16-26(23-10-5-4-6-11-23)31-29(34)24-12-9-13-24/h4-8,10-11,14-15,20-21,24-26H,9,12-13,16-19H2,1-3H3,(H,31,34)/t20-,21+,25-,26-/m0/s1
Affinity DataIC50: 8nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400788(CHEMBL2203612)
Show SMILES Cc1nc2ccccc2n1[C@H]1C[C@@H]2COC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4O2/c1-20-30-27-12-5-6-13-28(27)33(20)23-16-24-18-35-19-25(17-23)32(24)15-14-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25-,26-/m0/s1
Affinity DataIC50: 9nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400792(CHEMBL2203618)
Show SMILES Cc1nc2ccccc2n1C1[C@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]12
Show InChI InChI=1S/C27H32N4O/c1-18-28-24-12-5-6-13-25(24)31(18)26-21-16-30(17-22(21)26)15-14-23(19-8-3-2-4-9-19)29-27(32)20-10-7-11-20/h2-6,8-9,12-13,20-23,26H,7,10-11,14-17H2,1H3,(H,29,32)/t21-,22+,23-,26?/m0/s1
Affinity DataIC50: 17nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400796(CHEMBL2203614)
Show SMILES Cc1nc2ccccc2n1C1CCN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
Show InChI InChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1
Affinity DataIC50: 20nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400790(CHEMBL2203620)
Show SMILES Cc1nc2ccccc2n1[C@H]1C[C@@H]2CSC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4OS/c1-20-30-27-12-5-6-13-28(27)33(20)23-16-24-18-35-19-25(17-23)32(24)15-14-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25-,26-/m0/s1
Affinity DataIC50: 21.5nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400789(CHEMBL2203621)
Show SMILES Cc1nc2ccccc2n1[C@@H]1C[C@@H]2COC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Show InChI InChI=1S/C29H36N4O2/c1-20-30-27-12-5-6-13-28(27)33(20)23-16-24-18-35-19-25(17-23)32(24)15-14-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24-,25+,26-/m0/s1
Affinity DataIC50: 39.7nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 5(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50400793(CHEMBL2203617)
Show SMILES Cc1nc2ccccc2n1C1CN(CC[C@H](NC(=O)C2CCC2)c2ccccc2)C1
Show InChI InChI=1S/C25H30N4O/c1-18-26-23-12-5-6-13-24(23)29(18)21-16-28(17-21)15-14-22(19-8-3-2-4-9-19)27-25(30)20-10-7-11-20/h2-6,8-9,12-13,20-22H,7,10-11,14-17H2,1H3,(H,27,30)/t22-/m0/s1
Affinity DataIC50: 1.00E+3nMAssay Description:Displacement of [125I]MIP-1beta from CCR5 receptorMore data for this Ligand-Target Pair