new BindingDB logo
myBDB logout

BDBM50101763 (S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-ethyl]-thiophene-2-carbonyl}-amino)-propionic acid::CHEMBL60384

SMILES: OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl

InChI Key: InChIKey=HPSQGYXTQFSXQR-ZDUSSCGKSA-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 = 50101763   
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))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 17n/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))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 91n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2n/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