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BDBM50143852 CHEMBL65525::{2-[2-(4-Carbamimidoyl-phenyl)-1-oxo-2,8-diaza-spiro[4.5]dec-8-yl]-2-oxo-ethoxy}-acetic acid

SMILES: NC(=N)c1ccc(cc1)N1CCC2(CCN(CC2)C(=O)COCC(O)=O)C1=O

InChI Key: InChIKey=TWXBFWRQAKTFER-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 50143852   
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
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 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
ITGAV/ITGB3


(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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n/an/a>5.00E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to Vitronectin receptor (alpha V beta 3)


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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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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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

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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)
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PC sid
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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

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PC sid
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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

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
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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