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BDBM50112101 5-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-2-pentylcarbamoyl-ethyl]-2-carboxymethoxy-benzoic acid::5-{2-[(S)-2-((S)-tert-Butoxycarbonylamino)-3-phenyl-propionylamino]-2-pentylcarbamoyl-ethyl}-2-carboxymethoxy-benzoic acid::CHEMBL299120

SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=CTJOSIBQHYWWDA-ZEQRLZLVSA-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 = 50112101   
Target
(Institution)
LigandTarget
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))
BDBM50112101
PNG
(5-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propiony...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H41N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24H,5-6,10,15,17-19H2,1-4H3,(H,32,37)(H,33,38)(H,34,41)(H,35,36)(H,39,40)/t23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
MMDB
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50112101
PNG
(5-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propiony...)
Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H41N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24H,5-6,10,15,17-19H2,1-4H3,(H,32,37)(H,33,38)(H,34,41)(H,35,36)(H,39,40)/t23-,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
MMDB
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Biovitrum AB

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against Protein-tyrosine phosphatase 1B


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)