BDBM228822 ALR2 inhibitor, 11

SMILES: OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1

InChI Key: InChIKey=YDJQSGAIAXGWHG-UHFFFAOYSA-N

Data: 1 Kd  1 ITC

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 1 hit for monomerid = 228822   

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))	BDBM228822 (ALR2 inhibitor, 11) Show SMILES OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1 Show InChI InChI=1S/C22H18N2O6/c25-21(26)14-30-20-10-9-17(16-6-2-1-3-7-16)12-19(20)22(27)23-13-15-5-4-8-18(11-15)24(28)29/h1-12H,13-14H2,(H,23,27)(H,25,26)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	15	n/a	n/a	n/a	8.5	n/a
Philipps-Universität Marburg					Assay Description The anti-His antibody (His Capture Kit, GE Healthcare) was immobilized on sensor chip CM5 (GE Healthcare), in a Biacore T200 or Biacore S200 instrume...				ACS Chem Biol 12: 1397-1415 (2017) Article DOI: 10.1021/acschembio.7b00062 BindingDB Entry DOI: 10.7270/Q2416VXX
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 228822

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))	BDBM228822 (ALR2 inhibitor, 11)	GoogleScholar PDB	PC cid PC sid PDB		-10.4	-2.94	-13.3	10.6	8	24.9
Philipps-Universität Marburg					ACS Chem Biol 12: 1397-1415 (2017)