BDBM200221 2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)phenoxy)acetic acid::MK204

SMILES: OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br

InChI Key: InChIKey=QYSFXUVFRUYJCZ-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 200221   

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))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.17E+4	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
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	80	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)
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human AKR1B10 expressed in Escherichia coli BL21(DE3) using pyridine-3-aldehyde as substrate measured for 3 mins by UV-vis spectrophoto...				J Med Chem 60: 8441-8455 (2017) Article DOI: 10.1021/acs.jmedchem.7b00830 BindingDB Entry DOI: 10.7270/Q2NZ89S7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Methylated AKR1B10 K125R/V301L (AKME2MU) (Homo sapiens (Human))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	80	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 (Homo sapiens (Human))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human AKR1B1 using glyceraldehyde as substrate measured for 3 mins by UV-vis spectrophotometer				J Med Chem 60: 8441-8455 (2017) Article DOI: 10.1021/acs.jmedchem.7b00830 BindingDB Entry DOI: 10.7270/Q2NZ89S7
					More data for this Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human))	BDBM200221 (2-(5-chloro-2-(((perbromophenyl)methyl)carbamoyl)p...) Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br Show InChI InChI=1S/C16H9Br5ClNO4/c17-11-8(12(18)14(20)15(21)13(11)19)4-23-16(26)7-2-1-6(22)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	30	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)