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BDBM50233597 CHEMBL4091363

SMILES: COc1cc(Br)c(C[C@H]2C[C@H]2C(O)=O)c(Br)c1OC

InChI Key: InChIKey=JYYXECVMEBTPHQ-RNFRBKRXSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50233597   
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


(Homo sapiens (human))
BDBM50233597
PNG
(CHEMBL4091363)
Show SMILES COc1cc(Br)c(C[C@H]2C[C@H]2C(O)=O)c(Br)c1OC
Show InChI InChI=1S/C13H14Br2O4/c1-18-10-5-9(14)8(11(15)12(10)19-2)4-6-3-7(6)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)/t6-,7-/m1/s1
PDB
MMDB

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PC sid
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Similars

Article
PubMed
0.540n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method


J Med Chem 58: 640-50 (2015)


Article DOI: 10.1021/jm501573b
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (human))
BDBM50233597
PNG
(CHEMBL4091363)
Show SMILES COc1cc(Br)c(C[C@H]2C[C@H]2C(O)=O)c(Br)c1OC
Show InChI InChI=1S/C13H14Br2O4/c1-18-10-5-9(14)8(11(15)12(10)19-2)4-6-3-7(6)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)/t6-,7-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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UniChem

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Article
PubMed
8.90n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method


J Med Chem 58: 640-50 (2015)


Article DOI: 10.1021/jm501573b
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (human))
BDBM50233597
PNG
(CHEMBL4091363)
Show SMILES COc1cc(Br)c(C[C@H]2C[C@H]2C(O)=O)c(Br)c1OC
Show InChI InChI=1S/C13H14Br2O4/c1-18-10-5-9(14)8(11(15)12(10)19-2)4-6-3-7(6)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)/t6-,7-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human CA9 by stopped-flow CO2 hydration method


J Med Chem 58: 640-50 (2015)


Article DOI: 10.1021/jm501573b
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50233597
PNG
(CHEMBL4091363)
Show SMILES COc1cc(Br)c(C[C@H]2C[C@H]2C(O)=O)c(Br)c1OC
Show InChI InChI=1S/C13H14Br2O4/c1-18-10-5-9(14)8(11(15)12(10)19-2)4-6-3-7(6)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)/t6-,7-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL


Assay Description
Inhibition of human CA12 by stopped-flow CO2 hydration method


J Med Chem 58: 640-50 (2015)


Article DOI: 10.1021/jm501573b
More data for this
Ligand-Target Pair