BDBM50103243 4-{2-[2-(2-Acetylamino-3-carboxy-propionylamino)-propionylamino]-3-carboxy-propionylamino}-4-{1-(1-carbamoyl-3-methyl-butylcarbamoyl)-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethylcarbamoyl}-butyric acid::CHEMBL415028

SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(C)=O)C(N)=O

InChI Key: InChIKey=OBFOGARUJQQIFP-HTULNHTGSA-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 = 50103243   

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))	BDBM50103243 (4-{2-[2-(2-Acetylamino-3-carboxy-propionylamino)-p...) Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(C)=O)C(N)=O Show InChI InChI=1S/C34H48F2N7O16P/c1-15(2)11-21(28(37)51)41-32(55)22(12-18-5-7-19(8-6-18)34(35,36)60(57,58)59)43-30(53)20(9-10-25(45)46)40-33(56)24(14-27(49)50)42-29(52)16(3)38-31(54)23(13-26(47)48)39-17(4)44/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,37,51)(H,38,54)(H,39,44)(H,40,56)(H,41,55)(H,42,52)(H,43,53)(H,45,46)(H,47,48)(H,49,50)(H2,57,58,59)/t16?,20?,21?,22-,23?,24?/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	200	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 activity against human Protein-tyrosinephosphatase 1B (PTP1B)				J Med Chem 44: 2869-78 (2001) BindingDB Entry DOI: 10.7270/Q237781C
					More data for this Ligand-Target Pair				3D Structure (docked)