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BDBM50101759 (S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-ethyl]-thiophene-2-carbonyl}-amino)-propionic acid::CHEMBL62161

SMILES: OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=FQMVMULCHDNQMG-INIZCTEOSA-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 = 50101759   
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))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 55n/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))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/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 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