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BDBM50101769 (S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-ethyl]-thiophene-2-carbonyl}-amino)-propionic acid::CHEMBL292241

SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O

InChI Key: InChIKey=XLYGKRZQPDXMEM-IBGZPJMESA-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 = 50101769   
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))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 65n/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))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 12n/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))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3n/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