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BDBM50378334 CHEMBL566776

SMILES: Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCCc1ccc2CCCNc2n1

InChI Key: InChIKey=GFGRBKXJVOAPLF-DEOSSOPVSA-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 = 50378334   
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))
BDBM50378334
PNG
(CHEMBL566776)
Show SMILES Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCCc1ccc2CCCNc2n1 |r|
Show InChI InChI=1S/C28H31F3N4O5S/c29-28(30,31)20-6-3-8-22(17-20)41(38,39)35-24(27(36)37)16-18-9-12-25(23(32)15-18)40-14-2-1-7-21-11-10-19-5-4-13-33-26(19)34-21/h3,6,8-12,15,17,24,35H,1-2,4-5,7,13-14,16,32H2,(H,33,34)(H,36,37)/t24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/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))
BDBM50378334
PNG
(CHEMBL566776)
Show SMILES Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCCc1ccc2CCCNc2n1 |r|
Show InChI InChI=1S/C28H31F3N4O5S/c29-28(30,31)20-6-3-8-22(17-20)41(38,39)35-24(27(36)37)16-18-9-12-25(23(32)15-18)40-14-2-1-7-21-11-10-19-5-4-13-33-26(19)34-21/h3,6,8-12,15,17,24,35H,1-2,4-5,7,13-14,16,32H2,(H,33,34)(H,36,37)/t24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 355n/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