new BindingDB logo
myBDB logout

BDBM50428445 CHEMBL272457

SMILES: Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N

InChI Key: InChIKey=JTKJPZYUSJMJQO-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50428445   
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 12


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.14E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.87E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


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


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.65E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


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


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50428445
PNG
(CHEMBL272457)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1C#N
Show InChI InChI=1S/C14H10N2O3/c15-7-13-12(9-1-4-11(17)5-2-9)6-3-10(8-16-19)14(13)18/h1-6,17-18H,8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.72E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1511-5 (2013)


Article DOI: 10.1016/j.bmc.2012.08.057
BindingDB Entry DOI: 10.7270/Q2891765
More data for this
Ligand-Target Pair