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BDBM50339598 2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide::CHEMBL601464

SMILES: Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl

InChI Key: InChIKey=RKDFOLFWZFYJCY-UHFFFAOYSA-N

Data: 6 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50339598   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
800n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
Carbonic Anhydrase 2 (Can2)


(Cryptococcus neoformans var. grubii (Filobasidiell...)
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
810n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
930n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
970n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.60E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339598
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-phenethylacetamide ...)
Show SMILES Oc1ccc(CC(=O)NCCc2ccccc2)cc1Cl
Show InChI InChI=1S/C16H16ClNO2/c17-14-10-13(6-7-15(14)19)11-16(20)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.80E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)


Article DOI: 10.1021/jm1013242
More data for this
Ligand-Target Pair
3D
3D Structure (docked)