Compile Data Set for Download or QSAR
Found 8 Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50329822'
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKoff:  3.80E+5s-1Assay Description:Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as association rate constant after 30 secs by surface plasmon resona...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  1.56E+3nMpH: 7.0Assay Description:The thermal shift assay (TSA) measurements were performed in a Corbett Rotor-Gene 6000 (QIAGEN Rotor-Gene Q, Sydney, Australia) instrument using the ...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKon:  0.130M-1s-1Assay Description:Binding affinity to human recombinant CA2 expressed in Escherichia coli assessed as dissociation rate constant after 30 secs by surface plasmon reson...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  3.10nMAssay Description:Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic thermodynamic ...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  670nMAssay Description:Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluorescence-based thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  1.60E+3nMAssay Description:Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assayMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  1.30nMAssay Description:Binding affinity to human full length His-tagged CA2 (1 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as dissociation rate consta...More data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50329822(5-[(2-Benzyl-1H-benzimidazol-1-yl)acetyl]-2-chloro...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)Cn1c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C22H18ClN3O3S/c23-17-11-10-16(13-21(17)30(24,28)29)20(27)14-26-19-9-5-4-8-18(19)25-22(26)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H2,24,28,29)
Affinity DataKd:  330nMAssay Description:Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assayMore data for this Ligand-Target Pair