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PubMed code 26367138

Compile data set for download or QSAR
Found 12 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-2/beta-3


(Homo sapiens (Human))		BDBM50124560
PNG
(CHEMBL3623706)
Show SMILES Cl.OC(=O)[C@H](CNC(=O)CCNC(=O)c1ccc2CCNCc2c1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O6S.ClH/c27-20(9-11-24-21(28)16-7-6-15-8-10-23-13-17(15)12-16)25-14-19(22(29)30)26-33(31,32)18-4-2-1-3-5-18;/h1-7,12,19,23,26H,8-11,13-14H2,(H,24,28)(H,25,27)(H,29,30);1H/t19-;/m0./s1
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n/an/a 6.20n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124522
PNG
(CHEMBL3623709)
Show SMILES Cl.Cl.NCCCC(=O)Nc1ccc2nc([nH]c(=O)c2c1)N1CCNCC1
Show InChI InChI=1S/C16H22N6O2.2ClH/c17-5-1-2-14(23)19-11-3-4-13-12(10-11)15(24)21-16(20-13)22-8-6-18-7-9-22;;/h3-4,10,18H,1-2,5-9,17H2,(H,19,23)(H,20,21,24);2*1H
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n/an/a 11n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregatio...

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124559
PNG
(CHEMBL3623707)
Show SMILES Cl.OC(=O)[C@@H](CNC(=O)CCNC(=O)c1ccc2CCNCc2c1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O6S.ClH/c27-20(9-11-24-21(28)16-7-6-15-8-10-23-13-17(15)12-16)25-14-19(22(29)30)26-33(31,32)18-4-2-1-3-5-18;/h1-7,12,19,23,26H,8-11,13-14H2,(H,24,28)(H,25,27)(H,29,30);1H/t19-;/m1./s1
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n/an/a 25n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/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 32n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-2/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 32n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregatio...

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124573
PNG
(CHEMBL1472460)
Show SMILES NCC(=O)Nc1cccc(c1)-c1nn2c(nc(cc2=O)N2CCNCC2)s1
Show InChI InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)
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n/an/a 96n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124510
PNG
(CHEMBL3623710)
Show SMILES Cl.Cl.O=C(Nc1ccc2nc([nH]c(=O)c2c1)N1CCNCC1)C1CCNCC1
Show InChI InChI=1S/C18H24N6O2.2ClH/c25-16(12-3-5-19-6-4-12)21-13-1-2-15-14(11-13)17(26)23-18(22-15)24-9-7-20-8-10-24;;/h1-2,11-12,19-20H,3-10H2,(H,21,25)(H,22,23,26);2*1H
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n/an/a 100n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregatio...

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124558
PNG
(CHEMBL3623708)
Show SMILES Cl.Cl.NCCC(=O)Nc1ccc2nc([nH]c(=O)c2c1)N1CCNCC1
Show InChI InChI=1S/C15H20N6O2.2ClH/c16-4-3-13(22)18-10-1-2-12-11(9-10)14(23)20-15(19-12)21-7-5-17-6-8-21;;/h1-2,9,17H,3-8,16H2,(H,18,22)(H,19,20,23);2*1H
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n/an/a 150n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 closed form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregatio...

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124571
PNG
(CHEMBL3623501)
Show SMILES Cl.CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1ccc2CCNCc2c1)C(O)=O |r|
Show InChI InChI=1S/C20H30N4O6S.ClH/c1-2-3-10-31(29,30)24-17(20(27)28)13-23-18(25)7-9-22-19(26)15-5-4-14-6-8-21-12-16(14)11-15;/h4-5,11,17,21,24H,2-3,6-10,12-13H2,1H3,(H,22,26)(H,23,25)(H,27,28);1H/t17-;/m0./s1
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n/an/a 320n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124561
PNG
(CHEMBL3621231)
Show SMILES Cl.CCCCS(=O)(=O)N[C@H](CNC(=O)CCNC(=O)c1ccc2CCNCc2c1)C(O)=O |r|
Show InChI InChI=1S/C20H30N4O6S.ClH/c1-2-3-10-31(29,30)24-17(20(27)28)13-23-18(25)7-9-22-19(26)15-5-4-14-6-8-21-12-16(14)11-15;/h4-5,11,17,21,24H,2-3,6-10,12-13H2,1H3,(H,22,26)(H,23,25)(H,27,28);1H/t17-;/m1./s1
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n/an/a 670n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 open form in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7]
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 1.25E+4n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50124572
PNG
(CHEMBL1234739)
Show SMILES CCc1nn2c(nc(cc2=O)N2CCNCC2)s1
Show InChI InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma

J Med Chem 58: 7681-94 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00865
BindingDB Entry DOI: 10.7270/Q2QN68MB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%