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BDBM50101751 (S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcarbamoyl)-ethyl]-thiophene-2-carbonyl}-amino)-2-(2,2,2-trifluoro-ethanesulfonylamino)-propionic acid::CHEMBL61155

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

InChI Key: InChIKey=QKXOSKAHSHXRAG-NSHDSACASA-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 = 50101751   
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))
BDBM50101751
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CC(F)(F)F |t:17|
Show InChI InChI=1S/C17H22F3N5O6S2/c18-17(19,20)9-33(30,31)25-11(15(28)29)8-23-14(27)12-4-2-10(32-12)3-5-13(26)24-16-21-6-1-7-22-16/h2,4,11,25H,1,3,5-9H2,(H,23,27)(H,28,29)(H2,21,22,24,26)/t11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 313n/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101751
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CC(F)(F)F |t:17|
Show InChI InChI=1S/C17H22F3N5O6S2/c18-17(19,20)9-33(30,31)25-11(15(28)29)8-23-14(27)12-4-2-10(32-12)3-5-13(26)24-16-21-6-1-7-22-16/h2,4,11,25H,1,3,5-9H2,(H,23,27)(H,28,29)(H2,21,22,24,26)/t11-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

PubMed
n/an/a 500n/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))
BDBM50101751
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CC(F)(F)F |t:17|
Show InChI InChI=1S/C17H22F3N5O6S2/c18-17(19,20)9-33(30,31)25-11(15(28)29)8-23-14(27)12-4-2-10(32-12)3-5-13(26)24-16-21-6-1-7-22-16/h2,4,11,25H,1,3,5-9H2,(H,23,27)(H,28,29)(H2,21,22,24,26)/t11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 5n/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