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Compile Data Set for Download or QSAR

Found 114 hits of ic50 for UniProtKB: P17301   
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-2/beta-3


(Homo sapiens (Human))		BDBM50323320
PNG
(3-(3,4-dimethoxyphenyl)-3-(3-(1,2,3,4-tetrahydrois...)
Show SMILES COc1ccc(cc1OC)C(CC(O)=O)NC(=O)c1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C28H29N3O6/c1-36-24-9-7-18(14-25(24)37-2)23(15-26(32)33)31-28(35)20-5-3-4-19(12-20)27(34)30-22-8-6-17-10-11-29-16-21(17)13-22/h3-9,12-14,23,29H,10-11,15-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)
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n/an/a 0.700n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50323319
PNG
(3-(3-(carbamoyl)benzamido)-3-(4-methoxyphenyl)prop...)
Show SMILES COc1ccc(cc1)C(CC(O)=O)NC(=O)c1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C27H27N3O5/c1-35-23-9-6-18(7-10-23)24(15-25(31)32)30-27(34)20-4-2-3-19(13-20)26(33)29-22-8-5-17-11-12-28-16-21(17)14-22/h2-10,13-14,24,28H,11-12,15-16H2,1H3,(H,29,33)(H,30,34)(H,31,32)
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n/an/a 0.800n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50323318
PNG
(3-(3-(carbamoyl)benzamido)-3-phenylpropanoic acid ...)
Show SMILES OC(=O)CC(NC(=O)c1cccc(c1)C(=O)Nc1ccc2CCNCc2c1)c1ccccc1
Show InChI InChI=1S/C26H25N3O4/c30-24(31)15-23(18-5-2-1-3-6-18)29-26(33)20-8-4-7-19(13-20)25(32)28-22-10-9-17-11-12-27-16-21(17)14-22/h1-10,13-14,23,27H,11-12,15-16H2,(H,28,32)(H,29,33)(H,30,31)
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n/an/a 1n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50370766
PNG
(CHEMBL385939)
Show SMILES COc1ccc(cc1OC)C(CC(O)=O)NC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C28H28N4O8/c1-39-24-6-4-17(13-25(24)40-2)23(14-26(33)34)31-28(36)19-9-18(11-22(12-19)32(37)38)27(35)30-21-5-3-16-7-8-29-15-20(16)10-21/h3-6,9-13,23,29H,7-8,14-15H2,1-2H3,(H,30,35)(H,31,36)(H,33,34)
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n/an/a 3.70n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446804
PNG
(CHEMBL3115061)
Show SMILES OC(=O)[C@@H]1Cc2cn(C\C=C\COc3ccc(Cl)c(c3)C(=O)N1)cn2 |r,t:9|
Show InChI InChI=1S/C17H16ClN3O4/c18-14-4-3-12-8-13(14)16(22)20-15(17(23)24)7-11-9-21(10-19-11)5-1-2-6-25-12/h1-4,8-10,15H,5-7H2,(H,20,22)(H,23,24)/b2-1+/t15-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50370765
PNG
(CHEMBL219051)
Show SMILES COc1ccc(cc1)C(CC(O)=O)NC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C27H26N4O7/c1-38-23-6-3-17(4-7-23)24(14-25(32)33)30-27(35)19-10-18(12-22(13-19)31(36)37)26(34)29-21-5-2-16-8-9-28-15-20(16)11-21/h2-7,10-13,24,28H,8-9,14-15H2,1H3,(H,29,34)(H,30,35)(H,32,33)
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n/an/a 5n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50354350
PNG
(CHEMBL1836344)
Show SMILES OC(=O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
Show InChI InChI=1S/C20H27N3O4/c24-18(3-1-2-14-6-9-21-10-7-14)22-16-5-4-15-13-23(11-8-19(25)26)20(27)17(15)12-16/h4-5,12,14,21H,1-3,6-11,13H2,(H,22,24)(H,25,26)
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n/an/a 5.5n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
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))		BDBM50354355
PNG
(CHEMBL1836351)
Show SMILES CC(CC(O)=O)N1Cc2ccc(NC(=O)c3ccc4CCNCc4c3)cc2C1=O
Show InChI InChI=1S/C22H23N3O4/c1-13(8-20(26)27)25-12-16-4-5-18(10-19(16)22(25)29)24-21(28)15-3-2-14-6-7-23-11-17(14)9-15/h2-5,9-10,13,23H,6-8,11-12H2,1H3,(H,24,28)(H,26,27)
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n/an/a 6.5n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50354352
PNG
(CHEMBL1836347)
Show SMILES OC(=O)CCN1Cc2ccc(NC(=O)c3ccc4CCNCc4c3)cc2C1=O
Show InChI InChI=1S/C21H21N3O4/c25-19(26)6-8-24-12-15-3-4-17(10-18(15)21(24)28)23-20(27)14-2-1-13-5-7-22-11-16(13)9-14/h1-4,9-10,22H,5-8,11-12H2,(H,23,27)(H,25,26)
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n/an/a 6.5n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50354351
PNG
(CHEMBL1836345)
Show SMILES OC(=O)CCN1Cc2ccc(NC(=O)c3ccc(cc3)C3CCNCC3)cc2C1=O
Show InChI InChI=1S/C23H25N3O4/c27-21(28)9-12-26-14-18-5-6-19(13-20(18)23(26)30)25-22(29)17-3-1-15(2-4-17)16-7-10-24-11-8-16/h1-6,13,16,24H,7-12,14H2,(H,25,29)(H,27,28)
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n/an/a 6.80n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50370769
PNG
(CHEMBL218200)
Show SMILES OC(=O)CC(NC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc2CCNCc2c1)c1ccccc1
Show InChI InChI=1S/C26H24N4O6/c31-24(32)14-23(17-4-2-1-3-5-17)29-26(34)19-10-18(12-22(13-19)30(35)36)25(33)28-21-7-6-16-8-9-27-15-20(16)11-21/h1-7,10-13,23,27H,8-9,14-15H2,(H,28,33)(H,29,34)(H,31,32)
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n/an/a 8n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50370768
PNG
(CHEMBL219603)
Show SMILES OC(=O)CCNC(=O)c1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C20H21N3O4/c24-18(25)7-9-22-19(26)14-2-1-3-15(10-14)20(27)23-17-5-4-13-6-8-21-12-16(13)11-17/h1-5,10-11,21H,6-9,12H2,(H,22,26)(H,23,27)(H,24,25)
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n/an/a 9n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50497714
PNG
(Glpg-0187 | Glpg0187)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@@H](CNc1nc(C)nc(N2CCC(CC2)c2ccc3CCCNc3n2)c1C)C(O)=O |r|
Show InChI InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
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n/an/a>10n/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Antagonist activity at alpha2beta1 integrin receptor (unknown origin) by cell-free ELISA

J Med Chem 57: 6301-15 (2014)


Article DOI: 10.1021/jm5000547
BindingDB Entry DOI: 10.7270/Q2NS0XW8
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-1


(Homo sapiens (Human))		BDBM50446821
PNG
(CHEMBL3115056)
Show SMILES OC(=O)[C@@H]1Cc2cn(C\C=C\COc3ccc(Cl)c(c3)C(=O)N1)c1ccccc21 |r,t:9|
Show InChI InChI=1S/C22H19ClN2O4/c23-18-8-7-15-12-17(18)21(26)24-19(22(27)28)11-14-13-25(9-3-4-10-29-15)20-6-2-1-5-16(14)20/h1-8,12-13,19H,9-11H2,(H,24,26)(H,27,28)/b4-3+/t19-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50538005
PNG
(CHEMBL4645996)
Show SMILES CC1(C)SCN([C@@H]1C(=O)NC(CNC(=O)NCc1ccccc1)C(O)=O)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C23H28N4O6S2/c1-23(2)19(27(15-34-23)35(32,33)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(31)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,31)/t18?,19-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pliant Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human alpha2 beta1 in human platelets assessed as reduction in platelet adhesion to collagen type 1 incubated for 30 mins

J Med Chem 63: 5675-5696 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01869
BindingDB Entry DOI: 10.7270/Q2DR302Z
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a 15n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 17n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50354356
PNG
(CHEMBL1836355)
Show SMILES OC(=O)CCNC(=O)CCNC(=O)c1ccc2CCNCc2c1
Show InChI InChI=1S/C16H21N3O4/c20-14(18-8-5-15(21)22)4-7-19-16(23)12-2-1-11-3-6-17-10-13(11)9-12/h1-2,9,17H,3-8,10H2,(H,18,20)(H,19,23)(H,21,22)
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n/an/a 22n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 23n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 25n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha2beta3-mediated aggregation in ADP-stimulated human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
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-1 [T112H]


(Homo sapiens (Human))		BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a 29n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
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))		BDBM50370767
PNG
(CHEMBL218226)
Show SMILES OC(=O)CCNC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1ccc2CCNCc2c1
Show InChI InChI=1S/C20H20N4O6/c25-18(26)4-6-22-19(27)13-7-14(10-17(9-13)24(29)30)20(28)23-16-2-1-12-3-5-21-11-15(12)8-16/h1-2,7-10,21H,3-6,11H2,(H,22,27)(H,23,28)(H,25,26)
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n/an/a 32n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets

Bioorg Med Chem Lett 16: 5294-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.090
BindingDB Entry DOI: 10.7270/Q2MW2HZP
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 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-1


(Homo sapiens (Human))		BDBM50446818
PNG
(CHEMBL3115059)
Show SMILES OC(=O)[C@@H]1Cc2cn(C\C=C\COc3ccc(Cl)c(c3)C(=O)N1)nn2 |r,t:9|
Show InChI InChI=1S/C16H15ClN4O4/c17-13-4-3-11-8-12(13)15(22)18-14(16(23)24)7-10-9-21(20-19-10)5-1-2-6-25-11/h1-4,8-9,14H,5-7H2,(H,18,22)(H,23,24)/b2-1+/t14-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19065
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C22H24F2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 35n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446811
PNG
(CHEMBL3115067)
Show SMILES OC(=O)[C@@H]1Cc2cn(C\C=C\COc3ccc(Cl)c(n3)C(=O)N1)cn2 |r,t:9|
Show InChI InChI=1S/C16H15ClN4O4/c17-11-3-4-13-20-14(11)15(22)19-12(16(23)24)7-10-8-21(9-18-10)5-1-2-6-25-13/h1-4,8-9,12H,5-7H2,(H,19,22)(H,23,24)/b2-1+/t12-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19070
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-met...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H28N4O6S/c1-16-9-11-18(12-10-16)34(32,33)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20-/m0/s1
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n/an/a 36n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))		BDBM50354354
PNG
(CHEMBL1836350)
Show SMILES CC(CC(O)=O)N1Cc2ccc(NC(=O)c3ccc(cc3)N3CCNCC3)cc2C1=O
Show InChI InChI=1S/C23H26N4O4/c1-15(12-21(28)29)27-14-17-2-5-18(13-20(17)23(27)31)25-22(30)16-3-6-19(7-4-16)26-10-8-24-9-11-26/h2-7,13,15,24H,8-12,14H2,1H3,(H,25,30)(H,28,29)
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n/an/a 37n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets

Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446820
PNG
(CHEMBL3115057)
Show SMILES OC(=O)[C@@H]1Cn2cc(C\C=C\COc3ccc(Cl)c(c3)C(=O)N1)nn2 |r,t:9|
Show InChI InChI=1S/C16H15ClN4O4/c17-13-5-4-11-7-12(13)15(22)18-14(16(23)24)9-21-8-10(19-20-21)3-1-2-6-25-11/h1-2,4-5,7-8,14H,3,6,9H2,(H,18,22)(H,23,24)/b2-1+/t14-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19064
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-{[3,5-b...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H24F6N4O6S/c25-23(26,27)15-9-16(24(28,29)30)11-17(10-15)41(39,40)34-8-4-7-19(34)20(35)33-18(21(36)37)13-32-22(38)31-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,33,35)(H,36,37)(H2,31,32,38)/t18-,19-/m0/s1
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n/an/a 39n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/a 50n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19071
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-met...)
Show SMILES CS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H28N4O8S2/c1-36(32,33)17-9-11-18(12-10-17)37(34,35)27-13-5-8-20(27)21(28)26-19(22(29)30)15-25-23(31)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20-/m0/s1
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n/an/a 70n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
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-1


(Homo sapiens (Human))		BDBM50446837
PNG
(CHEMBL3114869)
Show SMILES OC(=O)[C@@H]1Cc2ccc(OC\C=C\COc3ccc(Cl)c(c3)C(=O)N1)cc2 |r,t:11|
Show InChI InChI=1S/C20H18ClNO5/c21-17-8-7-15-12-16(17)19(23)22-18(20(24)25)11-13-3-5-14(6-4-13)26-9-1-2-10-27-15/h1-8,12,18H,9-11H2,(H,22,23)(H,24,25)/b2-1+/t18-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 102n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19072
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-nit...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C22H25N5O8S/c28-20(25-18(21(29)30)14-24-22(31)23-13-15-5-2-1-3-6-15)19-7-4-12-26(19)36(34,35)17-10-8-16(9-11-17)27(32)33/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,25,28)(H,29,30)(H2,23,24,31)/t18-,19-/m0/s1
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n/an/a 105n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446838
PNG
(CHEMBL3114868)
Show SMILES OC(=O)[C@@H]1Cc2ccc(OCCCCOc3cccc(Cl)c3C(=O)N1)cc2 |r|
Show InChI InChI=1S/C20H20ClNO5/c21-15-4-3-5-17-18(15)19(23)22-16(20(24)25)12-13-6-8-14(9-7-13)26-10-1-2-11-27-17/h3-9,16H,1-2,10-12H2,(H,22,23)(H,24,25)/t16-/m0/s1
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n/an/a 106n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19058
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1Cl)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H25ClN4O6S/c23-17-10-5-4-7-15(17)13-24-22(31)25-14-18(21(29)30)26-20(28)19-11-6-12-27(19)34(32,33)16-8-2-1-3-9-16/h1-5,7-10,18-19H,6,11-14H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 107n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19061
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES COc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H28N4O7S/c1-34-17-11-9-16(10-12-17)14-24-23(31)25-15-19(22(29)30)26-21(28)20-8-5-13-27(20)35(32,33)18-6-3-2-4-7-18/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3,(H,26,28)(H,29,30)(H2,24,25,31)/t19-,20?/m0/s1
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n/an/a 108n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446845
PNG
(CHEMBL3114861)
Show SMILES OC(=O)[C@@H]1Cc2cccc(OCCCCOc3ccc(c(Cl)c3)C(=O)N1)c2 |r|
Show InChI InChI=1S/C20H20ClNO5/c21-17-12-15-6-7-16(17)19(23)22-18(20(24)25)11-13-4-3-5-14(10-13)26-8-1-2-9-27-15/h3-7,10,12,18H,1-2,8-9,11H2,(H,22,23)(H,24,25)/t18-/m0/s1
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n/an/a 114n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19074
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(4-ace...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1
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n/an/a 131n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1


(Homo sapiens (Human))		BDBM50446823
PNG
(CHEMBL3115054)
Show SMILES OC(=O)[C@@H]1Cc2ccc(OC\C=C\COc3ccc(Cl)c(c3)C(=O)N1)nc2 |r,t:11|
Show InChI InChI=1S/C19H17ClN2O5/c20-15-5-4-13-10-14(15)18(23)22-16(19(24)25)9-12-3-6-17(21-11-12)27-8-2-1-7-26-13/h1-6,10-11,16H,7-9H2,(H,22,23)(H,24,25)/b2-1+/t16-/m0/s1
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n/an/a 134n/an/an/an/an/an/a



Sanofi R&D

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant integrin alpha2 beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen t...

ACS Med Chem Lett 5: 193-8 (2014)


Article DOI: 10.1021/ml4004556
BindingDB Entry DOI: 10.7270/Q2P84DDF
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-1 [T112H]


(Homo sapiens (Human))		BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a 138n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...

J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
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