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BDBM16313 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid::CHEMBL395347::IDD 594::IDD594::LdT::{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid

SMILES: OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F

InChI Key: InChIKey=JCZUIWYXULSXSW-UHFFFAOYSA-N

Data: 4 IC50  1 ITC

PDB links: 18 PDB IDs match this monomer. 1 PDB ID contains 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 4 hits for monomerid = 16313   
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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of AR (unknown origin)


J Med Chem 58: 2047-67 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde reductase


(Homo sapiens (human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of ALR1 (unknown origin)


J Med Chem 58: 2047-67 (2015)

More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 16313
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Aldose reductase (AR)

(Homo sapiens (Human))
BDBM16313
JPEG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
GoogleScholar
PDB
DrugBank
MMDB
PC cid
PC sid
PDB
-9.77n/an/a7.17n/a24.9


TBA



Details of this binding reaction