Found 6 hits Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by fluorescent thermal shift assay |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Inhibition of chimeric carbonic anhydrase 12 (unknown origin) expressing with full length CA2 (1 to 260) at pH7 and 37 degC by fluorescent thermal sh... |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 0.00450 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic equilibrium constant at pH 7 by SPR assay |
J Med Chem 61: 2292-2302 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01408
BindingDB Entry DOI: 10.7270/Q23T9KNS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 25 degC by stopped-flow kinetic inhibition assay |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | n/a | 0.000530 | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Binding affinity to CA12 (unknown origin) assessed as dissociation rate constant at pH 7 by SPR assay |
J Med Chem 61: 2292-2302 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01408
BindingDB Entry DOI: 10.7270/Q23T9KNS |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Carbonic anhydrase 12
(262/262 = 100%)†
(Homo sapiens (Human)) | BDBM50031588
(CHEMBL3359181)Show SMILES NS(=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)S(=O)(=O)CCO Show InChI InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
Vilnius University
Curated by ChEMBL
| Assay Description
Inhibition of human carbonic anhydrase 12 at pH7 and 37 degC by isothermal titration calorimetry |
J Med Chem 57: 9435-46 (2014)
Article DOI: 10.1021/jm501003k
BindingDB Entry DOI: 10.7270/Q280547S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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