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BDBM50378329 CHEMBL573907

SMILES: Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)C(O)=O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1

InChI Key: InChIKey=NXLUFIUFDMMQQF-DHUJRADRSA-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 = 50378329   
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50378329
PNG
(CHEMBL573907)
Show SMILES Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)C(O)=O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1 |r|
Show InChI InChI=1S/C40H56F3N5O12S/c1-30-9-12-46-37(25-30)45-11-2-3-13-60-36-8-7-31(27-35(39(50)51)48-61(52,53)33-6-4-5-32(28-33)40(41,42)43)26-34(36)47-38(49)29-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-10-44/h4-9,12,25-26,28,35,48H,2-3,10-11,13-24,27,29,44H2,1H3,(H,45,46)(H,47,49)(H,50,51)/t35-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Universite Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay


J Med Chem 52: 7029-43 (2009)


Article DOI: 10.1021/jm901133z
BindingDB Entry DOI: 10.7270/Q2GB2507
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50378329
PNG
(CHEMBL573907)
Show SMILES Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(c3)C(F)(F)F)C(O)=O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1 |r|
Show InChI InChI=1S/C40H56F3N5O12S/c1-30-9-12-46-37(25-30)45-11-2-3-13-60-36-8-7-31(27-35(39(50)51)48-61(52,53)33-6-4-5-32(28-33)40(41,42)43)26-34(36)47-38(49)29-59-24-23-58-22-21-57-20-19-56-18-17-55-16-15-54-14-10-44/h4-9,12,25-26,28,35,48H,2-3,10-11,13-24,27,29,44H2,1H3,(H,45,46)(H,47,49)(H,50,51)/t35-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Universite Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay


J Med Chem 52: 7029-43 (2009)


Article DOI: 10.1021/jm901133z
BindingDB Entry DOI: 10.7270/Q2GB2507
More data for this
Ligand-Target Pair