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BDBM50383810 CHEMBL2030959

SMILES: OC(=O)[C@H](Cc1ccc2oc(CCNc3ccccn3)cc2c1)NC(=O)c1c(Cl)cccc1Cl

InChI Key: InChIKey=BYQHRPBGTMGOIJ-GNLPSFAGNA-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 = 50383810   
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
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383810
PNG
(CHEMBL2030959)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(CCNc3ccccn3)cc2c1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1/C25H21Cl2N3O4/c26-18-4-3-5-19(27)23(18)24(31)30-20(25(32)33)13-15-7-8-21-16(12-15)14-17(34-21)9-11-29-22-6-1-2-10-28-22/h1-8,10,12,14,20H,9,11,13H2,(H,28,29)(H,30,31)(H,32,33)/t20-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 890n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383810
PNG
(CHEMBL2030959)
Show SMILES OC(=O)[C@H](Cc1ccc2oc(CCNc3ccccn3)cc2c1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1/C25H21Cl2N3O4/c26-18-4-3-5-19(27)23(18)24(31)30-20(25(32)33)13-15-7-8-21-16(12-15)14-17(34-21)9-11-29-22-6-1-2-10-28-22/h1-8,10,12,14,20H,9,11,13H2,(H,28,29)(H,30,31)(H,32,33)/t20-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair