BindingDB logo
myBDB logout

BDBM50103235 5-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylamino)-propionylamino]-3-carboxy-propionylamino}-4-carboxy-butyrylamino)-2-(1-carbamoyl-3-methyl-butylcarbamoyl)-ethyl]-2-carboxymethoxy-benzoic acid::CHEMBL432387

SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(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=XIBRGDVWPHHRNQ-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 = 50103235   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50103235
PNG
(5-[2-(2-{2-[2-(2-Acetylamino-3-carboxy-propionylam...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(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/C36H49N7O18/c1-15(2)9-21(30(37)53)41-34(57)22(11-18-5-7-25(61-14-29(51)52)19(10-18)36(59)60)43-32(55)20(6-8-26(45)46)40-35(58)24(13-28(49)50)42-31(54)16(3)38-33(56)23(12-27(47)48)39-17(4)44/h5,7,10,15-16,20-24H,6,8-9,11-14H2,1-4H3,(H2,37,53)(H,38,56)(H,39,44)(H,40,58)(H,41,57)(H,42,54)(H,43,55)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/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
 3.60E+3n/an/an/an/an/an/an/an/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