new BindingDB logo
myBDB logout

BDBM50378337 CHEMBL584588

SMILES: NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCNc1ccc2CCCNc2n1

InChI Key: InChIKey=OSNKDBJRGIQKQV-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 = 50378337   
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))
BDBM50378337
PNG
(CHEMBL584588)
Show SMILES NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCNc1ccc2CCCNc2n1 |r|
Show InChI InChI=1S/C41H57F3N6O12S/c42-41(43,44)32-5-1-6-33(28-32)63(54,55)50-35(40(52)53)27-30-7-9-36(62-14-3-13-46-37-10-8-31-4-2-12-47-39(31)49-37)34(26-30)48-38(51)29-61-25-24-60-23-22-59-21-20-58-19-18-57-17-16-56-15-11-45/h1,5-10,26,28,35,50H,2-4,11-25,27,29,45H2,(H,48,51)(H,52,53)(H2,46,47,49)/t35-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/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))
BDBM50378337
PNG
(CHEMBL584588)
Show SMILES NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCNc1ccc2CCCNc2n1 |r|
Show InChI InChI=1S/C41H57F3N6O12S/c42-41(43,44)32-5-1-6-33(28-32)63(54,55)50-35(40(52)53)27-30-7-9-36(62-14-3-13-46-37-10-8-31-4-2-12-47-39(31)49-37)34(26-30)48-38(51)29-61-25-24-60-23-22-59-21-20-58-19-18-57-17-16-56-15-11-45/h1,5-10,26,28,35,50H,2-4,11-25,27,29,45H2,(H,48,51)(H,52,53)(H2,46,47,49)/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 51n/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