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BDBM50101762 (S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocarbonyl-cyclopropyl)-thiophene-2-carbonyl]-amino}-propionic acid::CHEMBL61654

SMILES: OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1

InChI Key: InChIKey=MYCFQVAZWSVTBS-JCYILVPMSA-N

Data: 3 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 3 hits for monomerid = 50101762   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101762
PNG
((S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 2.45E+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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101762
PNG
((S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 41n/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))
BDBM50101762
PNG
((S)-2-Benzyloxycarbonylamino-3-{[5-(2-guanidinocar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 60n/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