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BDBM50482416 CHEMBL1209862

SMILES: Cl.OC(=O)CC(NC(=O)CCC(=O)Nc1ccc2CCNCc2c1)c1ccccc1F

InChI Key: InChIKey=UJYIXSPZBKODCQ-UHFFFAOYSA-N

Data: 2 IC50

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 = 50482416   
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
Integrin alpha-3/beta-3


(Homo sapiens (Human))
BDBM50482416
PNG
(CHEMBL1209862)
Show SMILES Cl.OC(=O)CC(NC(=O)CCC(=O)Nc1ccc2CCNCc2c1)c1ccccc1F
Show InChI InChI=1S/C22H24FN3O4.ClH/c23-18-4-2-1-3-17(18)19(12-22(29)30)26-21(28)8-7-20(27)25-16-6-5-14-9-10-24-13-15(14)11-16;/h1-6,11,19,24H,7-10,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H
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PC cid
PC sid
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PubMed
n/an/a 5n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation


Bioorg Med Chem Lett 20: 4444-6 (2010)


BindingDB Entry DOI: 10.7270/Q2H134T5
More data for this
Ligand-Target Pair
Integrin alpha-3/beta-3


(Homo sapiens (Human))
BDBM50482416
PNG
(CHEMBL1209862)
Show SMILES Cl.OC(=O)CC(NC(=O)CCC(=O)Nc1ccc2CCNCc2c1)c1ccccc1F
Show InChI InChI=1S/C22H24FN3O4.ClH/c23-18-4-2-1-3-17(18)19(12-22(29)30)26-21(28)8-7-20(27)25-16-6-5-14-9-10-24-13-15(14)11-16;/h1-6,11,19,24H,7-10,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 570n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma


Bioorg Med Chem Lett 20: 4444-6 (2010)


BindingDB Entry DOI: 10.7270/Q2H134T5
More data for this
Ligand-Target Pair