BDBM15821 1:1 mixture of diastereomers::2-[(4-{2-acetamido-2-[(4-{[(2S)-1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}butyl)carbamoyl]ethyl}-2-ethylphenyl)amidoformic acid]benzoic acid::oxalyl-aryl-amino benzoic acid-based inhibitor 21

SMILES: CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O

InChI Key: InChIKey=UMSOBSQPENLMAP-SKCDSABHSA-N

Data: 2 KI

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 2 hits for monomerid = 15821   

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
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM15821 (1:1 mixture of diastereomers | 2-[(4-{2-acetamido-...) Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r| Show InChI InChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	540	-8.46	n/a	n/a	n/a	n/a	n/a	7.5	22
Abbott Laboratories					Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...				Bioorg Med Chem Lett 13: 1887-90 (2003) Article DOI: 10.1016/S0960-894X(03)00302-0 BindingDB Entry DOI: 10.7270/Q29S1P91
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM15821 (1:1 mixture of diastereomers | 2-[(4-{2-acetamido-...) Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r| Show InChI InChI=1S/C33H42N4O10S/c1-5-22-18-21(13-14-26(22)37(30(41)32(44)45)27-11-7-6-10-23(27)31(42)43)19-25(35-20(2)38)29(40)34-16-9-8-12-28(39)36-24(15-17-48-4)33(46)47-3/h6-7,10-11,13-14,18,24-25H,5,8-9,12,15-17,19H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)(H,42,43)(H,44,45)/t24-,25?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...				Bioorg Med Chem Lett 13: 1887-90 (2003) Article DOI: 10.1016/S0960-894X(03)00302-0 BindingDB Entry DOI: 10.7270/Q29S1P91
					More data for this Ligand-Target Pair