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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-IIb/beta-3' and Ligand = 'BDBM50143842'   
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))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
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n/an/a 3.90n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for inhibition of the binding of fibrinogen to purified human GPIIb-IIIa in a 96-well format (ELISA assay)


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
PDB

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PC sid
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Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation induced by 20 microM adenosine 5-diphosphate (ADP) in citrated human platelet rich plasma (h-PRP)


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
PDB

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Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human platelet (h-PRP) aggregation induced by 20 microM ADP with PPACK


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
PDB

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antibodypedia
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PC sid
UniChem

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Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of citrated human (h-PRP) platelet aggregation induced by 5 uM TRAP6


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143842
PNG
(3-{[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spi...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)NCCC(O)=O)C1=O
Show InChI InChI=1S/C19H25N5O4/c20-16(21)13-1-3-14(4-2-13)24-12-8-19(17(24)27)6-10-23(11-7-19)18(28)22-9-5-15(25)26/h1-4H,5-12H2,(H3,20,21)(H,22,28)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 365n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human platelet (h-PRP) aggregation induced by 5 microM TRAP6 with PPACK


J Med Chem 47: 2037-61 (2004)


Article DOI: 10.1021/jm030354b
BindingDB Entry DOI: 10.7270/Q2FQ9W1H
More data for this
Ligand-Target Pair