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/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16313 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	n/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) Article DOI: 10.1021/acschembio.6b00382 BindingDB Entry DOI: 10.7270/Q2NG4PFZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16313 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Università di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of aldose reductase				Bioorg Med Chem 15: 7865-77 (2007) Article DOI: 10.1016/j.bmc.2007.08.019 BindingDB Entry DOI: 10.7270/Q2QR4WV6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16313 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of AR (unknown origin)				J Med Chem 58: 2047-67 (2015) Article DOI: 10.1021/jm500907a BindingDB Entry DOI: 10.7270/Q2D79D4X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde reductase (Homo sapiens (Human))	BDBM16313 (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 KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of ALR1 (unknown origin)				J Med Chem 58: 2047-67 (2015) Article DOI: 10.1021/jm500907a BindingDB Entry DOI: 10.7270/Q2D79D4X
					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 K	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16313 (2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)	GoogleScholar PDB	DrugBank MMDB PC cid PC sid PDB		-9.77	n/a	n/a	7.17	n/a	24.9
Philipps-University Marburg					J Mol Biol 356: 45-56 (2006)