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BDBM50092109 3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrrolidin-3-yl]-ureido}-propionic acid ethyl ester::3-{3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrrolidin-3-yl]-ureido}-propionic acid ethyl ester (SC-57099B (Orbofiban))::CHEMBL64706::SC-57099B

SMILES: CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N

InChI Key: InChIKey=VJDOPFARMOLELX-ZDUSSCGKSA-N

Data: 7 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 7 hits for monomerid = 50092109   
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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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PC sid
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PubMed
n/an/a 68n/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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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n/an/a 2.38n/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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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PubMed
n/an/a 137n/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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of collagen-induced platelet aggregation


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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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n/an/a 166n/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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
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PC cid
PC sid
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n/an/a 80n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 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))
BDBM50092109
PNG
(3-{(S)-3-[1-(4-Carbamimidoyl-phenyl)-2-oxo-pyrroli...)
Show SMILES CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)/t13-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 362n/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