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BDBM50101758 3-Benzo[1,3]dioxol-5-yl-3-{[5-(2-guanidinocarbonyl-cyclopropyl)-thiophene-2-carbonyl]-amino}-propionic acid::CHEMBL64179

SMILES: OC(=O)CC(NC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)c1ccc2OCOc2c1

InChI Key: InChIKey=NPDBORVFSYLFHX-UHFFFAOYSA-N

Data: 3 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50101758   
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))
BDBM50101758
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(2-guanidinocarbonyl...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C23H24N4O6S/c28-20(29)10-15(12-2-3-16-17(8-12)33-11-32-16)26-22(31)19-5-4-18(34-19)13-9-14(13)21(30)27-23-24-6-1-7-25-23/h2-5,8,13-15H,1,6-7,9-11H2,(H,26,31)(H,28,29)(H2,24,25,27,30)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
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PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101758
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(2-guanidinocarbonyl...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C23H24N4O6S/c28-20(29)10-15(12-2-3-16-17(8-12)33-11-32-16)26-22(31)19-5-4-18(34-19)13-9-14(13)21(30)27-23-24-6-1-7-25-23/h2-5,8,13-15H,1,6-7,9-11H2,(H,26,31)(H,28,29)(H2,24,25,27,30)
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101758
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(2-guanidinocarbonyl...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C23H24N4O6S/c28-20(29)10-15(12-2-3-16-17(8-12)33-11-32-16)26-22(31)19-5-4-18(34-19)13-9-14(13)21(30)27-23-24-6-1-7-25-23/h2-5,8,13-15H,1,6-7,9-11H2,(H,26,31)(H,28,29)(H2,24,25,27,30)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 16n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair