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PubMed code 1469694

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004071
PNG
((S)-2-Phenylmethanesulfonylamino-3-[4-(4-piperidin...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004061
PNG
((S)-2-Hexanoylamino-3-[4-(4-piperidin-4-yl-butoxy)...)
Show SMILES CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C24H38N2O4/c1-2-3-4-8-23(27)26-22(24(28)29)18-20-9-11-21(12-10-20)30-17-6-5-7-19-13-15-25-16-14-19/h9-12,19,22,25H,2-8,13-18H2,1H3,(H,26,27)(H,28,29)/t22-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HUVEC attachment to human vitronectin

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004060
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(4-piperidin-4-y...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N2O5/c29-25(30)24(28-26(31)33-19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-27-16-14-20/h1-3,7-12,20,24,27H,4-6,13-19H2,(H,28,31)(H,29,30)/t24-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004065
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(butane-1-su...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C19H32N2O5S/c1-2-3-14-27(24,25)21-18(19(22)23)15-16-8-10-17(11-9-16)26-13-7-5-4-6-12-20/h8-11,18,21H,2-7,12-15,20H2,1H3,(H,22,23)/t18-/m0/s1
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HUVEC attachment to human fibronectin

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004066
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-phenylmethan...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H30N2O5S/c23-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(25)26)24-30(27,28)17-19-8-4-3-5-9-19/h3-5,8-13,21,24H,1-2,6-7,14-17,23H2,(H,25,26)/t21-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004062
PNG
((S)-3-[4-(7-Amino-heptyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c25-15-7-2-1-3-8-16-30-21-13-11-19(12-14-21)17-22(23(27)28)26-24(29)31-18-20-9-5-4-6-10-20/h4-6,9-14,22H,1-3,7-8,15-18,25H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HUVEC attachment to human fibrinogen

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004064
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-hexanoylamin...)
Show SMILES CCCCCC(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(O)=O
Show InChI InChI=1S/C21H34N2O4/c1-2-3-6-9-20(24)23-19(21(25)26)16-17-10-12-18(13-11-17)27-15-8-5-4-7-14-22/h10-13,19H,2-9,14-16,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004067
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-(3-phenyl-pr...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O4/c25-16-6-1-2-7-17-30-21-13-10-20(11-14-21)18-22(24(28)29)26-23(27)15-12-19-8-4-3-5-9-19/h3-5,8-11,13-14,22H,1-2,6-7,12,15-18,25H2,(H,26,27)(H,28,29)/t22-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004059
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-tert-butylami...)
Show SMILES CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O5/c1-24(2,3)25-14-7-15-30-20-12-10-18(11-13-20)16-21(22(27)28)26-23(29)31-17-19-8-5-4-6-9-19/h4-6,8-13,21,25H,7,14-17H2,1-3H3,(H,26,29)(H,27,28)/t21-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50241180
PNG
((6S,12S,15S)-1,6-diamino-12-(carboxymethyl)-16-hyd...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004070
PNG
((S)-3-[4-(6-Amino-hexyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H30N2O5/c24-14-6-1-2-7-15-29-20-12-10-18(11-13-20)16-21(22(26)27)25-23(28)30-17-19-8-4-3-5-9-19/h3-5,8-13,21H,1-2,6-7,14-17,24H2,(H,25,28)(H,26,27)/t21-/m0/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004072
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-tert-butylami...)
Show SMILES CC(C)(C)NCC(O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H32N2O6/c1-24(2,3)25-14-19(27)16-31-20-11-9-17(10-12-20)13-21(22(28)29)26-23(30)32-15-18-7-5-4-6-8-18/h4-12,19,21,25,27H,13-16H2,1-3H3,(H,26,30)(H,28,29)/t19?,21-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004069
PNG
((S)-2-Amino-3-[4-(6-amino-hexyloxy)-phenyl]-propio...)
Show SMILES NCCCCCCOc1ccc(C[C@H](N)C(O)=O)cc1
Show InChI InChI=1S/C15H24N2O3/c16-9-3-1-2-4-10-20-13-7-5-12(6-8-13)11-14(17)15(18)19/h5-8,14H,1-4,9-11,16-17H2,(H,18,19)/t14-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004063
PNG
((S)-3-[4-(5-Amino-pentyloxy)-phenyl]-2-benzyloxyca...)
Show SMILES NCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H28N2O5/c23-13-5-2-6-14-28-19-11-9-17(10-12-19)15-20(21(25)26)24-22(27)29-16-18-7-3-1-4-8-18/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,27)(H,25,26)/t20-/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004056
PNG
((S)-3-[4-(8-Amino-octyloxy)-phenyl]-2-benzyloxycar...)
Show SMILES NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H34N2O5/c26-16-8-3-1-2-4-9-17-31-22-14-12-20(13-15-22)18-23(24(28)29)27-25(30)32-19-21-10-6-5-7-11-21/h5-7,10-15,23H,1-4,8-9,16-19,26H2,(H,27,30)(H,28,29)/t23-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004057
PNG
(3-[4-(6-Amino-hexyloxy)-phenyl]-propionic acid | C...)
Show SMILES NCCCCCCOc1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C15H23NO3/c16-11-3-1-2-4-12-19-14-8-5-13(6-9-14)7-10-15(17)18/h5-6,8-9H,1-4,7,10-12,16H2,(H,17,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-Fibrinogen binding to fibrinogen receptor

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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PubMed
n/an/a 2.60E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50004058
PNG
((2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-yl...)
Show SMILES CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O
Show InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50004068
PNG
((S)-2-Benzyloxycarbonylamino-3-[4-(3-phenyl-propox...)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCCc2ccccc2)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H27NO5/c28-25(29)24(27-26(30)32-19-22-10-5-2-6-11-22)18-21-13-15-23(16-14-21)31-17-7-12-20-8-3-1-4-9-20/h1-6,8-11,13-16,24H,7,12,17-19H2,(H,27,30)(H,28,29)/t24-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.

J Med Chem 35: 4640-2 (1993)


BindingDB Entry DOI: 10.7270/Q2SF2V44
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%