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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-IIb/beta-3' and Ligand = 'BDBM50143852'   
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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
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PC sid
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n/an/a 17n/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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
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PC sid
UniChem
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PubMed
n/an/a 108n/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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
PDB

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PC cid
PC sid
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n/an/a 260n/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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
PDB

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n/an/a 273n/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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
PDB

KEGG

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PC cid
PC sid
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n/an/a 393n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of citrated human platelet (h-PRP) aggregation induced by 4 ug/mL collagen


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))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 691n/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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50143852
PNG
(CHEMBL65525 | {2-[2-(4-Carbamimidoyl-phenyl)-1-oxo...)
Show SMILES NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O
Show InChI InChI=1S/C19H24N4O5/c20-17(21)13-1-3-14(4-2-13)23-10-7-19(18(23)27)5-8-22(9-6-19)15(24)11-28-12-16(25)26/h1-4H,5-12H2,(H3,20,21)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 812n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human platelet (h-PRP) aggregation induced by 4 ug/mL collagen 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