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BDBM50101779 (S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,6-tetrahydro-pyrimidin-2-ylcarbamoyl)-ethyl]-thiophene-2-carbonyl}-amino)-propionic acid::CHEMBL294510

SMILES: OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12

InChI Key: InChIKey=ZFRKUBFLXLBMNZ-KRWDZBQOSA-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 = 50101779   
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))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 235n/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))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 47n/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