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PubMed code 22185640

Compile data set for download or QSAR
Found 15 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))		BDBM50091737
PNG
((S)-2-Benzenesulfonylamino-3-[4-(2-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
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 0.950n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365354
PNG
(CHEMBL1956150)
Show SMILES OP(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O6PS/c26-22(18-6-8-19(9-7-18)31-15-12-17-10-13-23-14-11-17)24-16-21(32(27)28)25-33(29,30)20-4-2-1-3-5-20/h1-9,17,21,23,25,32H,10-16H2,(H,24,26)(H,27,28)/t21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365350
PNG
(CHEMBL1956154)
Show SMILES COP(O)(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H32N3O7PS/c1-32-34(28,29)22(26-35(30,31)21-5-3-2-4-6-21)17-25-23(27)19-7-9-20(10-8-19)33-16-13-18-11-14-24-15-12-18/h2-10,18,22,24,26H,11-17H2,1H3,(H,25,27)(H,28,29)/t22-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365346
PNG
(CHEMBL1956158)
Show SMILES OC(=O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365353
PNG
(CHEMBL1956151)
Show SMILES OP(=O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O6PS/c26-22(18-6-8-19(9-7-18)31-15-12-17-10-13-23-14-11-17)24-16-21(32(27)28)25-33(29,30)20-4-2-1-3-5-20/h1-9,17,21,23,25,32H,10-16H2,(H,24,26)(H,27,28)/t21-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365352
PNG
(CHEMBL1956152)
Show SMILES OP(O)(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O7PS/c26-22(18-6-8-19(9-7-18)32-15-12-17-10-13-23-14-11-17)24-16-21(33(27,28)29)25-34(30,31)20-4-2-1-3-5-20/h1-9,17,21,23,25H,10-16H2,(H,24,26)(H2,27,28,29)/t21-/m1/s1
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n/an/a 22.7n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365348
PNG
(CHEMBL1956156)
Show SMILES OP(O)(=S)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O6PS2/c26-22(18-6-8-19(9-7-18)31-15-12-17-10-13-23-14-11-17)24-16-21(32(27,28)33)25-34(29,30)20-4-2-1-3-5-20/h1-9,17,21,23,25H,10-16H2,(H,24,26)(H2,27,28,33)/t21-/m1/s1
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n/an/a 62.5n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365351
PNG
(CHEMBL1956153)
Show SMILES OP(O)(=O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O7PS/c26-22(18-6-8-19(9-7-18)32-15-12-17-10-13-23-14-11-17)24-16-21(33(27,28)29)25-34(30,31)20-4-2-1-3-5-20/h1-9,17,21,23,25H,10-16H2,(H,24,26)(H2,27,28,29)/t21-/m0/s1
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n/an/a 136n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365349
PNG
(CHEMBL1956155)
Show SMILES COP(O)(=O)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H32N3O7PS/c1-32-34(28,29)22(26-35(30,31)21-5-3-2-4-6-21)17-25-23(27)19-7-9-20(10-8-19)33-16-13-18-11-14-24-15-12-18/h2-10,18,22,24,26H,11-17H2,1H3,(H,25,27)(H,28,29)/t22-/m0/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365347
PNG
(CHEMBL1956157)
Show SMILES OP(O)(=S)[C@@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O6PS2/c26-22(18-6-8-19(9-7-18)31-15-12-17-10-13-23-14-11-17)24-16-21(32(27,28)33)25-34(29,30)20-4-2-1-3-5-20/h1-9,17,21,23,25H,10-16H2,(H,24,26)(H2,27,28,33)/t21-/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
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/an/an/a 13.6n/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365350
PNG
(CHEMBL1956154)
Show SMILES COP(O)(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H32N3O7PS/c1-32-34(28,29)22(26-35(30,31)21-5-3-2-4-6-21)17-25-23(27)19-7-9-20(10-8-19)33-16-13-18-11-14-24-15-12-18/h2-10,18,22,24,26H,11-17H2,1H3,(H,25,27)(H,28,29)/t22-/m1/s1
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n/an/an/an/a 40.8n/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365352
PNG
(CHEMBL1956152)
Show SMILES OP(O)(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O7PS/c26-22(18-6-8-19(9-7-18)32-15-12-17-10-13-23-14-11-17)24-16-21(33(27,28)29)25-34(30,31)20-4-2-1-3-5-20/h1-9,17,21,23,25H,10-16H2,(H,24,26)(H2,27,28,29)/t21-/m1/s1
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n/an/an/an/a 276n/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50365354
PNG
(CHEMBL1956150)
Show SMILES OP(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H30N3O6PS/c26-22(18-6-8-19(9-7-18)31-15-12-17-10-13-23-14-11-17)24-16-21(32(27)28)25-33(29,30)20-4-2-1-3-5-20/h1-9,17,21,23,25,32H,10-16H2,(H,24,26)(H,27,28)/t21-/m1/s1
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n/an/an/an/a 7.80n/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha2bbeta3-mediated platelet aggregation in human TRAP-6-activated whole blood for 6 mins by impedence-based aggregometry

J Med Chem 55: 871-82 (2012)


Article DOI: 10.1021/jm2013826
BindingDB Entry DOI: 10.7270/Q2MC90H4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%