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BDBM50141335 3-{3-Ethyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-phenyl}-acrylic acid::CHEMBL34993

SMILES: CCc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1

InChI Key: InChIKey=SWSSTJOKJXGDQH-UHFFFAOYSA-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 = 50141335   
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))
BDBM50141335
PNG
(3-{3-Ethyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-yl...)
Show SMILES CCc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1 |w:6.6,t:23|
Show InChI InChI=1S/C22H24N4O3/c1-2-16-13-15(8-10-20(27)28)7-9-19(16)26-21(29)17-5-3-6-18(14-17)25-22-23-11-4-12-24-22/h3,5-10,13-14H,2,4,11-12H2,1H3,(H,26,29)(H,27,28)(H2,23,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.530n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


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))
BDBM50141335
PNG
(3-{3-Ethyl-4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-yl...)
Show SMILES CCc1cc(C=CC(O)=O)ccc1NC(=O)c1cccc(NC2=NCCCN2)c1 |w:6.6,t:23|
Show InChI InChI=1S/C22H24N4O3/c1-2-16-13-15(8-10-20(27)28)7-9-19(16)26-21(29)17-5-3-6-18(14-17)25-22-23-11-4-12-24-22/h3,5-10,13-14H,2,4,11-12H2,1H3,(H,26,29)(H,27,28)(H2,23,24,25)
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 439n/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