BindingDB logo
myBDB logout

PDB code 4KP5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 15 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/an/a 1.80E+68.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 8 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 19n/an/an/a8.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 8 by surface pl...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/an/a 3.60E+56.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant at pH 6 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/a 0.320n/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 330n/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain by fluorescence-based thermal shift assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/a 0.310n/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 6 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 860n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 6 by surface p...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.10E+3n/an/an/a6.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 6 by surface pl...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/a 0.180n/a7.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 7 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 210n/an/an/a7.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 7 by surface p...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 270n/an/an/a7.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from saturation signal at pH 7 by surface pl...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/a 0.200n/a8.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation rate constant at pH 8 by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 120n/an/an/a8.0n/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as dissociation constant calculated from kinetic parameters at pH 8 by surface p...


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12

  (262/262 = 100%)
(Homo sapiens (Human))
BDBM50163858
PNG
(CHEMBL2443188 | carbonic anhydrase (CA) inhibitors...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)C(=O)CSc1ncccn1
Show InChI InChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/an/an/a 1.60E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CA12 catalytic domain assessed as association rate constant after 30 secs by surface plasmon resonance assay


J Med Chem 59: 2083-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01723
BindingDB Entry DOI: 10.7270/Q2571DWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output