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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-IIb/beta-3' and Ligand = 'BDBM50078442'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50078442
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
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Article
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)


J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078442
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
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PubMed
n/an/a 15n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of gel filtered platelet aggregation induced by ADP.


J Med Chem 43: 3453-73 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2X79
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078442
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
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Article
n/an/an/a 3.60n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha IIb beta3 integrin in the presence of L-736622.


Bioorg Med Chem Lett 6: 2519-2524 (1996)


Article DOI: 10.1016/0960-894X(96)00473-8
BindingDB Entry DOI: 10.7270/Q2SB45Q6
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078442
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
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PubMed
n/an/an/a 2.20n/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for alpha IIb beta-3 integrin rested platelets


J Med Chem 43: 3453-73 (2000)


BindingDB Entry DOI: 10.7270/Q2ZS2X79
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078442
PNG
((S)-3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihyd...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O6S/c30-22(27-14-21(24(32)33)28-36(34,35)19-2-1-8-26-13-19)17-3-4-18-15-29(23(31)20(18)12-17)11-7-16-5-9-25-10-6-16/h1-4,8,12-13,16,21,25,28H,5-7,9-11,14-15H2,(H,27,30)(H,32,33)/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/a 2.20n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry


J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair