BDBM50131098 2-(4-{2-((S)-1-(S)-Carbamoyl-3-methyl-butylcarbamoyl)-2-[4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-butyrylamino]-ethyl}-phenoxy)-malonic acid::CHEMBL315107

SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O

InChI Key: InChIKey=HSJQIFPVOYYKIU-DTXPUJKBSA-N

Data: 1 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 1 hit for monomerid = 50131098   

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 (Homo sapiens (Human))	BDBM50131098 (2-(4-{2-((S)-1-(S)-Carbamoyl-3-methyl-butylcarbamo...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O Show InChI InChI=1S/C38H42N4O12/c1-20(2)17-29(33(39)45)40-35(47)30(18-21-11-13-22(14-12-21)54-32(36(48)49)37(50)51)41-34(46)28(15-16-31(43)44)42-38(52)53-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,20,27-30,32H,15-19H2,1-2H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,52)(H,43,44)(H,48,49)(H,50,51)/t28-,29-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory potency against human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells				Bioorg Med Chem Lett 13: 2577-81 (2003) BindingDB Entry DOI: 10.7270/Q2QC02VZ
					More data for this Ligand-Target Pair