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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 422.4
BDBM50141338

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50141338
PNG
(2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrim...)
Show SMILES COC(=O)c1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C=CC(O)=O |w:27.30,t:16|
Show InChI InChI=1S/C22H22N4O5/c1-31-21(30)18-13-17(8-6-14(18)7-9-19(27)28)25-20(29)15-4-2-5-16(12-15)26-22-23-10-3-11-24-22/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,29)(H,27,28)(H2,23,24,26)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50141338
PNG
(2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrim...)
Show SMILES COC(=O)c1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C=CC(O)=O |w:27.30,t:16|
Show InChI InChI=1S/C22H22N4O5/c1-31-21(30)18-13-17(8-6-14(18)7-9-19(27)28)25-20(29)15-4-2-5-16(12-15)26-22-23-10-3-11-24-22/h2,4-9,12-13H,3,10-11H2,1H3,(H,25,29)(H,27,28)(H2,23,24,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 817n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha IIb/beta3 integrin by solid-phase receptor binding assay (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair