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PDB code 2WD3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 2

  (259/259 = 100%)
(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
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UniProtKB/SwissProt

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PC cid
PC sid
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AffyNet 
PDB
Article
PubMed
n/an/a 86n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 2 (unknown origin)


J Med Chem 58: 7634-58 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (259/259 = 100%)
(Homo sapiens (human))
BDBM50307884
PNG
(3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Cl)-c1cc(Cn2cncn2)ccc1C#N
Show InChI InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 86n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by colorimetric assay


J Med Chem 53: 2155-70 (2010)

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