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BDBM50339599 2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl)acetamide::CHEMBL589606

SMILES: COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1

InChI Key: InChIKey=SKRWBNMOZRTHTC-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 = 50339599   
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
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
720n/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)
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
910n/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 2 (Can2)


(Cryptococcus neoformans var. grubii (Filobasidiell...)
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
940n/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
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.27E+3n/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


(Homo sapiens (Human))
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.08E+4n/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)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50339599
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(3-methoxyphenethyl...)
Show SMILES COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
Show InChI InChI=1S/C17H18ClNO3/c1-22-14-4-2-3-12(9-14)7-8-19-17(21)11-13-5-6-16(20)15(18)10-13/h2-6,9-10,20H,7-8,11H2,1H3,(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.12E+4n/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