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BDBM50346463 (E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-carbaldehyde oxime::CHEMBL1782958

SMILES: Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl

InChI Key: InChIKey=LJPIWESQQAGJHE-UHFFFAOYSA-N

Data: 5 KI  2 EC50

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 7 hits for monomerid = 50346463   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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0.570n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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KEGG

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3.74E+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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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5.53E+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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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KEGG

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7.04E+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)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
PDB
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KEGG

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7.27E+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)

More data for this
Ligand-Target Pair
Estradiol receptor alpha (ERα)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
PDB

UniProtKB/SwissProt

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UniChem
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PubMed
n/an/an/an/a 8.40n/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional ac...


Eur J Med Chem 46: 2453-62 (2011)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
UniProtKB/SwissProt

antibodypedia
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CHEMBL
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.30n/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional act...


Eur J Med Chem 46: 2453-62 (2011)

More data for this
Ligand-Target Pair