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BDBM19461 α-CA inhibitor, 5::5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one::CHEMBL32571::Naringenin::Naringenin (NAR)::naringetol::salipurpol

SMILES: Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1

InChI Key: InChIKey=FTVWIRXFELQLPI-UHFFFAOYNA-N

Data: 7 KI  4 IC50  6 ITC

PDB links: 8 PDB IDs match this monomer. 4 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 9 hits for monomerid = 19461   
Target
(Institution)
LigandTarget
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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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Article
PubMed
0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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PubMed
113n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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970n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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1.12E+3n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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PubMed
1.49E+3n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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2.21E+3n/an/an/an/an/an/an/an/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)

More data for this
Ligand-Target Pair
Aldehyde oxidase (AO)


(Cavia porcellus (Guinea pig))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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PubMed
1.48E+5n/a 2.12E+5n/an/an/an/an/an/a



Kermanshah University of Medical Sciences



Assay Description
Guinea pig AO activity was assayed spectrophotometrically using phenanthridine as a substrate at 322 nm. All spectrophotometric determinations were c...


Bioorg Chem 64: 74-84 (2016)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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Article
PubMed
n/an/a 7.23E+4n/an/an/an/a7.622



Ghent University



Assay Description
Ligand binding was determined using a scintillation proximity assay with streptavidin-coated polyvinyltoluene scintillation beads (Amersham) and biot...


J Med Chem 49: 7357-65 (2006)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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Article
PubMed
n/an/a 1.35E+4n/an/an/an/a7.622



Ghent University



Assay Description
Ligand binding was determined using a scintillation proximity assay with streptavidin-coated polyvinyltoluene scintillation beads (Amersham) and biot...


J Med Chem 49: 7357-65 (2006)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 19461
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Transcriptional Regulator TtgR Mutant R176G

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-6.2918.6-24.94.54730


TBA



Details of this binding reaction

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-7.012.48-9.495.06730


TBA



Details of this binding reaction

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-5.80-2.35-3.444.19730


TBA



Details of this binding reaction

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-6.594.19-10.84.74730


TBA



Details of this binding reaction

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-6.9620.1-27.25.03730


TBA



Details of this binding reaction

Transcriptional Regulator TtgR-DNA

(Pseudomonas putida)
BDBM19461
JPEG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
GoogleScholar
PDB
CHEBI
PC cid
PC sid
PDB
-6.967.22-14.25.03730


TBA



Details of this binding reaction