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Compile Data Set for Download or QSAR

Found 4243 hits of ic50 for UniProtKB: P05106   
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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50123247
PNG
((S)-3-{[5-(3-Guanidino-phenyl)-thiophene-2-carbony...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(s1)-c1cccc(c1)N=C(N)N)C(O)=O
Show InChI InChI=1S/C24H27N5O5S2/c1-13-9-14(2)21(15(3)10-13)36(33,34)29-18(23(31)32)12-27-22(30)20-8-7-19(35-20)16-5-4-6-17(11-16)28-24(25)26/h4-11,18,29H,12H2,1-3H3,(H,27,30)(H,31,32)(H4,25,26,28)/t18-/m0/s1
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n/an/a 0.000920n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3


Bioorg Med Chem Lett 13: 503-6 (2003)


Article DOI: 10.1016/s0960-894x(02)00942-3
BindingDB Entry DOI: 10.7270/Q25T3JVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50123246
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(4-guanidino-phen...)
Show SMILES NC(N)=Nc1ccc(cc1)-c1ccc(s1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H21N5O5S2/c22-21(23)25-14-8-6-13(7-9-14)17-10-11-18(32-17)19(27)24-12-16(20(28)29)26-33(30,31)15-4-2-1-3-5-15/h1-11,16,26H,12H2,(H,24,27)(H,28,29)(H4,22,23,25)/t16-/m0/s1
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n/an/a 0.00130n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to HT-29 cells expressing integrin alphaV-beta5


Bioorg Med Chem Lett 13: 503-6 (2003)


Article DOI: 10.1016/s0960-894x(02)00942-3
BindingDB Entry DOI: 10.7270/Q25T3JVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50123251
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-guanidinomethy...)
Show SMILES NC(N)=NCc1ccccc1-c1ccc(s1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H23N5O5S2/c23-22(24)26-12-14-6-4-5-9-16(14)18-10-11-19(33-18)20(28)25-13-17(21(29)30)27-34(31,32)15-7-2-1-3-8-15/h1-11,17,27H,12-13H2,(H,25,28)(H,29,30)(H4,23,24,26)/t17-/m0/s1
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n/an/a 0.00580n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to integrin alphaV-beta3 receptor


Bioorg Med Chem Lett 13: 503-6 (2003)


Article DOI: 10.1016/s0960-894x(02)00942-3
BindingDB Entry DOI: 10.7270/Q25T3JVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104592
PNG
((S)-3-{[3-(2-Piperidin-4-yl-ethyl)-5,6,7,8-tetrahy...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCCn2c(CCC3CCNCC3)nnc12)c1cccnc1
Show InChI InChI=1S/C22H30N6O3/c29-20(30)13-18(16-3-1-9-24-14-16)25-22(31)17-4-2-12-28-19(26-27-21(17)28)6-5-15-7-10-23-11-8-15/h1,3,9,14-15,17-18,23H,2,4-8,10-13H2,(H,25,31)(H,29,30)/t17?,18-/m0/s1
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n/an/a 0.0160n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50346317
PNG
((S)-3-(3-chloro-4-(4-(1,4,5,6-tetrahydropyrimidin-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(N2CCC(CC2)N=C2NCCCN2)c(Cl)c1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C25H31ClN6O5S/c26-20-15-17(7-8-22(20)32-13-9-18(10-14-32)30-25-27-11-4-12-28-25)23(33)29-16-21(24(34)35)31-38(36,37)19-5-2-1-3-6-19/h1-3,5-8,15,18,21,31H,4,9-14,16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1
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n/an/a 0.0230n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at alpha2bbeta3 integrin receptor


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104598
PNG
(2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-...)
Show SMILES OC(=O)[C@H](CNC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H36N4O6/c30-22(9-8-18-10-12-26-13-11-18)29-14-4-7-20(16-29)23(31)27-15-21(24(32)33)28-25(34)35-17-19-5-2-1-3-6-19/h1-3,5-6,18,20-21,26H,4,7-17H2,(H,27,31)(H,28,34)(H,32,33)/t20-,21+/m1/s1
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n/an/a 0.0270n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of thrombin-induced human gel-filtered platelet aggregation


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50372593
PNG
(CHEMBL410050)
Show SMILES CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2
Show InChI InChI=1S/C20H32N8O7/c1-2-15(30)28-9-10-6-13(28)19(35)27-11(4-3-5-23-20(21)22)17(33)24-8-14(29)26-12(7-16(31)32)18(34)25-10/h10-13H,2-9H2,1H3,(H,24,33)(H,25,34)(H,26,29)(H,27,35)(H,31,32)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50191290
PNG
(3-((5-(2-chloro-4,5-dimethoxybenzylidene)-3-methyl...)
Show SMILES COc1cc(Cl)c(\C=C2/S\C(=N\c3cccc(c3)C(O)=O)N(C)C2=O)cc1OC
Show InChI InChI=1S/C20H17ClN2O5S/c1-23-18(24)17(9-12-8-15(27-2)16(28-3)10-14(12)21)29-20(23)22-13-6-4-5-11(7-13)19(25)26/h4-10H,1-3H3,(H,25,26)/b17-9-,22-20+
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n/an/a 0.0300n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta3 in human NCI-H1975 cells after 3 hrs by gamma counting


J Med Chem 53: 4332-53 (2010)


Article DOI: 10.1021/jm9018756
BindingDB Entry DOI: 10.7270/Q21R6QPF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50191290
PNG
(3-((5-(2-chloro-4,5-dimethoxybenzylidene)-3-methyl...)
Show SMILES COc1cc(Cl)c(\C=C2/S\C(=N\c3cccc(c3)C(O)=O)N(C)C2=O)cc1OC
Show InChI InChI=1S/C20H17ClN2O5S/c1-23-18(24)17(9-12-8-15(27-2)16(28-3)10-14(12)21)29-20(23)22-13-6-4-5-11(7-13)19(25)26/h4-10H,1-3H3,(H,25,26)/b17-9-,22-20+
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n/an/a 0.0300n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor


J Med Chem 49: 4526-34 (2006)


Article DOI: 10.1021/jm051296s
BindingDB Entry DOI: 10.7270/Q2KW5H73
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50107412
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H31N5O4/c34-25(32-24(15-26(35)36)21-14-20-4-1-2-6-23(20)30-16-21)17-33-13-11-19(28(33)37)8-10-22-9-7-18-5-3-12-29-27(18)31-22/h1-2,4,6-7,9,14,16,19,24H,3,5,8,10-13,15,17H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24-/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 31-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00666-7
BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50123251
PNG
((S)-2-Benzenesulfonylamino-3-{[5-(2-guanidinomethy...)
Show SMILES NC(N)=NCc1ccccc1-c1ccc(s1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H23N5O5S2/c23-22(24)26-12-14-6-4-5-9-16(14)18-10-11-19(33-18)20(28)25-13-17(21(29)30)27-34(31,32)15-7-2-1-3-8-15/h1-11,17,27H,12-13H2,(H,25,28)(H,29,30)(H4,23,24,26)/t17-/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to integrin alphaIIb-beta3


Bioorg Med Chem Lett 13: 503-6 (2003)


Article DOI: 10.1016/s0960-894x(02)00942-3
BindingDB Entry DOI: 10.7270/Q25T3JVD
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50121964
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(CCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H31N5O4/c34-25(32-24(15-26(35)36)21-14-20-4-1-2-6-23(20)30-16-21)17-33-13-11-19(28(33)37)8-10-22-9-7-18-5-3-12-29-27(18)31-22/h1-2,4,6-7,9,14,16,19,24H,3,5,8,10-13,15,17H2,(H,29,31)(H,32,34)(H,35,36)/t19?,24-/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


Article DOI: 10.1021/jm0203130
BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104602
PNG
(2-Benzyloxycarbonylamino-3-{[3-(2-piperidin-4-yl-v...)
Show SMILES OC(=O)[C@H](CNC(=O)C1CCCn2c(C=CC3CCNCC3)nnc12)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H32N6O5/c32-23(27-15-20(24(33)34)28-25(35)36-16-18-5-2-1-3-6-18)19-7-4-14-31-21(29-30-22(19)31)9-8-17-10-12-26-13-11-17/h1-3,5-6,8-9,17,19-20,26H,4,7,10-16H2,(H,27,32)(H,28,35)(H,33,34)/t19?,20-/m0/s1
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n/an/a 0.0410n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104595
PNG
(2-Phenylmethanesulfonylamino-3-{[3-(2-piperidin-4-...)
Show SMILES OC(=O)[C@H](CNC(=O)C1CCCn2c(\C=C\C3CCNCC3)nnc12)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C24H32N6O5S/c31-23(26-15-20(24(32)33)29-36(34,35)16-18-5-2-1-3-6-18)19-7-4-14-30-21(27-28-22(19)30)9-8-17-10-12-25-13-11-17/h1-3,5-6,8-9,17,19-20,25,29H,4,7,10-16H2,(H,26,31)(H,32,33)/b9-8+/t19?,20-/m0/s1
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n/an/a 0.0430n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50145527
PNG
((S)-5-{4-[3-(5-Fluoro-1,4,5,6-tetrahydro-pyrimidin...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)C(O)=O
Show InChI InChI=1S/C24H35FN6O5/c1-16(2)15-36-24(35)29-20(22(33)34)6-7-21(32)31-10-8-30(9-11-31)19-5-3-4-18(12-19)28-23-26-13-17(25)14-27-23/h3-5,12,16-17,20H,6-11,13-15H2,1-2H3,(H,29,35)(H,33,34)(H2,26,27,28)/t20-/m0/s1
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n/an/a 0.0550n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)


Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/s0960-894x(04)00293-8
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50145533
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(4,5,6,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCCN2)c1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H36N6O5/c35-25(12-11-24(26(36)37)32-28(38)39-20-21-7-2-1-3-8-21)34-17-15-33(16-18-34)23-10-6-9-22(19-23)31-27-29-13-4-5-14-30-27/h1-3,6-10,19,24H,4-5,11-18,20H2,(H,32,38)(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 0.0560n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin


Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/s0960-894x(04)00293-8
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104591
PNG
((S)-3-{[3-((E)-2-Piperidin-4-yl-vinyl)-5,6,7,8-tet...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCCn2c(\C=C\C3CCNCC3)nnc12)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H30N6O3/c33-24(34)15-22(19-14-18-4-1-2-6-21(18)28-16-19)29-26(35)20-5-3-13-32-23(30-31-25(20)32)8-7-17-9-11-27-12-10-17/h1-2,4,6-8,14,16-17,20,22,27H,3,5,9-13,15H2,(H,29,35)(H,33,34)/b8-7+/t20?,22-/m0/s1
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n/an/a 0.0570n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of thrombin-induced human gel-filtered platelet aggregation


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50145528
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/s0960-894x(04)00293-8
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104600
PNG
((S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccnc1
Show InChI InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104597
PNG
((S)-3-{[3-((E)-2-Piperidin-4-yl-vinyl)-5,6,7,8-tet...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCCn2c(\C=C\C3CCNCC3)nnc12)c1cccnc1
Show InChI InChI=1S/C22H28N6O3/c29-20(30)13-18(16-3-1-9-24-14-16)25-22(31)17-4-2-12-28-19(26-27-21(17)28)6-5-15-7-10-23-11-8-15/h1,3,5-6,9,14-15,17-18,23H,2,4,7-8,10-13H2,(H,25,31)(H,29,30)/b6-5+/t17?,18-/m0/s1
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n/an/a 0.0610n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of thrombin-induced human gel-filtered platelet aggregation


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50145530
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-fluoro-1,4...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1
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Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/s0960-894x(04)00293-8
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104594
PNG
(2-Benzyloxycarbonylamino-3-{[3-(2-piperidin-4-yl-e...)
Show SMILES OC(=O)[C@H](CNC(=O)C1CCCn2c(CCC3CCNCC3)nnc12)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H34N6O5/c32-23(27-15-20(24(33)34)28-25(35)36-16-18-5-2-1-3-6-18)19-7-4-14-31-21(29-30-22(19)31)9-8-17-10-12-26-13-11-17/h1-3,5-6,17,19-20,26H,4,7-16H2,(H,27,32)(H,28,35)(H,33,34)/t19?,20-/m0/s1
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The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated fibrinogen binding to immobilized integrin GPIIb/IIIa


Bioorg Med Chem Lett 11: 2619-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00529-7
BindingDB Entry DOI: 10.7270/Q2DB8141
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3


J Med Chem 43: 3736-45 (2000)


Article DOI: 10.1021/jm000133v
BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50153027
PNG
((S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]na...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cncnc1
Show InChI InChI=1S/C21H28N4O2/c26-20(27)12-17(18-13-22-15-23-14-18)6-3-1-2-4-8-19-10-9-16-7-5-11-24-21(16)25-19/h9-10,13-15,17H,1-8,11-12H2,(H,24,25)(H,26,27)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


Article DOI: 10.1021/jm0203130
BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50067222
PNG
(CHEMBL128906 | [6-(4-Carbamimidoyl-benzoylamino)-c...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2OCC(CC(O)=O)Cc2c1
Show InChI InChI=1S/C19H19N3O4/c20-18(21)12-1-3-13(4-2-12)19(25)22-15-5-6-16-14(9-15)7-11(10-26-16)8-17(23)24/h1-6,9,11H,7-8,10H2,(H3,20,21)(H,22,25)(H,23,24)
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n/an/a 0.0730n/an/an/an/an/an/a



Mitsui Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Fibronogen binding to Immobilized Human Fibrinogen Receptor.


J Med Chem 41: 4036-52 (1998)


Article DOI: 10.1021/jm9801859
BindingDB Entry DOI: 10.7270/Q24M93N7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50153031
PNG
((S)-3-(2-Methyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahy...)
Show SMILES Cc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50372594
PNG
(CHEMBL437072)
Show SMILES CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N2
Show InChI InChI=1S/C24H42N8O6/c1-2-3-4-5-6-10-32-14-15-11-18(32)23(38)31-16(8-7-9-27-24(25)26)21(36)28-13-19(33)30-17(12-20(34)35)22(37)29-15/h15-18H,2-14H2,1H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
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Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3


J Med Chem 43: 3736-45 (2000)


Article DOI: 10.1021/jm000133v
BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092509
PNG
((S)-3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoyla...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(O)=O)n1
Show InChI InChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)


J Med Chem 46: 5316-25 (2003)


Article DOI: 10.1021/jm030146j
BindingDB Entry DOI: 10.7270/Q23R0S9P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta3


J Med Chem 53: 4332-53 (2010)


Article DOI: 10.1021/jm9018756
BindingDB Entry DOI: 10.7270/Q21R6QPF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


Article DOI: 10.1021/jm0203130
BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(c1)N=C1NCCCN1)NC(=O)OCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0820n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098971
PNG
(3-({3-Benzyl-2-[(Z)-4-carbamimidoyl-benzoylimino]-...)
Show SMILES Cc1c(s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1Cc1ccccc1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C23H23N5O4S/c1-14-19(22(32)26-12-11-18(29)30)33-23(28(14)13-15-5-3-2-4-6-15)27-21(31)17-9-7-16(8-10-17)20(24)25/h2-10H,11-13H2,1H3,(H3,24,25)(H,26,32)(H,29,30)/b27-23-
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n/an/a 0.0900n/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA


Bioorg Med Chem Lett 11: 1031-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00123-8
BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50329685
PNG
(CHEMBL1269295)
Show SMILES CC(C)(CNC(=O)OCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C2NCCCN2)cc1)C(O)=O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C2NCCCN2)cc1)C(O)=O
Show InChI InChI=1S/C56H88N14O22S2/c1-55(2,37-91-51(77)63-21-31-93(81,82)69-43(47(73)74)33-65-45(71)39-7-11-41(12-8-39)87-23-19-61-49-57-15-5-16-58-49)35-67-53(79)89-29-27-85-25-26-86-28-30-90-54(80)68-36-56(3,4)38-92-52(78)64-22-32-94(83,84)70-44(48(75)76)34-66-46(72)40-9-13-42(14-10-40)88-24-20-62-50-59-17-6-18-60-50/h7-14,43-44,69-70H,5-6,15-38H2,1-4H3,(H,63,77)(H,64,78)(H,65,71)(H,66,72)(H,67,79)(H,68,80)(H,73,74)(H,75,76)(H2,57,58,61)(H2,59,60,62)/t43-,44-/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



The Methodist Hospital Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA


Bioorg Med Chem Lett 20: 6577-80 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.035
BindingDB Entry DOI: 10.7270/Q2S46T61
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50067216
PNG
(CHEMBL129877 | {6-[4-(Imino-morpholin-4-yl-methyl)...)
Show SMILES OC(=O)CC1COc2ccc(NC(=O)c3ccc(cc3)C(=N)N3CCOCC3)cc2C1
Show InChI InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28)
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n/an/a 0.0980n/an/an/an/an/an/a



Mitsui Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Fibronogen binding to Immobilized Human Fibrinogen Receptor.


J Med Chem 41: 4036-52 (1998)


Article DOI: 10.1021/jm9801859
BindingDB Entry DOI: 10.7270/Q24M93N7
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50313793
PNG
((S)-3-(3-amino-4-(3-(5,6,7,8-tetrahydro-1,8-naphth...)
Show SMILES Nc1cc(C[C@H](NS(=O)(=O)c2cccc(c2)C(F)(F)F)C(O)=O)ccc1OCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C27H29F3N4O5S/c28-27(29,30)19-5-1-7-21(16-19)40(37,38)34-23(26(35)36)15-17-8-11-24(22(31)14-17)39-13-3-6-20-10-9-18-4-2-12-32-25(18)33-20/h1,5,7-11,14,16,23,34H,2-4,6,12-13,15,31H2,(H,32,33)(H,35,36)/t23-/m0/s1
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Universite Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphav beta3 receptor by biotinylated vitronectin competitive binding assay


J Med Chem 52: 7029-43 (2009)


Article DOI: 10.1021/jm901133z
BindingDB Entry DOI: 10.7270/Q2GB2507
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50287978
PNG
((S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H34N4O4/c31-24(8-7-18-9-11-27-12-10-18)30-13-3-5-20(17-30)26(34)29-23(15-25(32)33)21-14-19-4-1-2-6-22(19)28-16-21/h1-2,4,6,14,16,18,20,23,27H,3,5,7-13,15,17H2,(H,29,34)(H,32,33)/t20-,23+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of biotinylated fibrinogen binding to immobilized integrin alpha IIb beta3


Bioorg Med Chem Lett 6: 2371-2376 (1996)


Article DOI: 10.1016/0960-894X(96)00438-6
BindingDB Entry DOI: 10.7270/Q26M36T2
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50287969
PNG
((S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccs1
Show InChI InChI=1S/C21H31N3O4S/c25-19(6-5-15-7-9-22-10-8-15)24-11-1-3-16(14-24)21(28)23-17(13-20(26)27)18-4-2-12-29-18/h2,4,12,15-17,22H,1,3,5-11,13-14H2,(H,23,28)(H,26,27)/t16-,17+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of biotinylated fibrinogen binding to immobilized integrin alpha IIb beta3


Bioorg Med Chem Lett 6: 2371-2376 (1996)


Article DOI: 10.1016/0960-894X(96)00438-6
BindingDB Entry DOI: 10.7270/Q26M36T2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor


J Med Chem 43: 3736-45 (2000)


Article DOI: 10.1021/jm000133v
BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50083469
PNG
((R)-3-(5-Chloro-thiophen-2-yl)-3-{[(R)-1-(3-piperi...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1ccc(Cl)s1
Show InChI InChI=1S/C21H30ClN3O4S/c22-18-5-4-17(30-18)16(12-20(27)28)24-21(29)15-2-1-11-25(13-15)19(26)6-3-14-7-9-23-10-8-14/h4-5,14-16,23H,1-3,6-13H2,(H,24,29)(H,27,28)/t15-,16-/m1/s1
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The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor.


J Med Chem 42: 5254-65 (2000)


Article DOI: 10.1021/jm990418b
BindingDB Entry DOI: 10.7270/Q2BV7FT4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50083490
PNG
((R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccs1
Show InChI InChI=1S/C21H31N3O4S/c25-19(6-5-15-7-9-22-10-8-15)24-11-1-3-16(14-24)21(28)23-17(13-20(26)27)18-4-2-12-29-18/h2,4,12,15-17,22H,1,3,5-11,13-14H2,(H,23,28)(H,26,27)/t16-,17-/m1/s1
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The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor.


J Med Chem 42: 5254-65 (2000)


Article DOI: 10.1021/jm990418b
BindingDB Entry DOI: 10.7270/Q2BV7FT4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50100173
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES NC(N)=Nc1cccc(c1)C(=O)NNC(=O)NC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H19ClN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
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Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)


J Med Chem 44: 1938-50 (2001)


Article DOI: 10.1021/jm0004953
BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50134777
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{2-oxo-3-[3-...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50112996
PNG
(3-(2-{[5-(3-Benzyl-ureido)-furan-2-carbonyl]-amino...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1
Show InChI InChI=1S/C23H23N5O6/c29-19(27-17(11-21(30)31)16-7-4-10-24-13-16)14-25-22(32)18-8-9-20(34-18)28-23(33)26-12-15-5-2-1-3-6-15/h1-10,13,17H,11-12,14H2,(H,25,32)(H,27,29)(H,30,31)(H2,26,28,33)
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BASF AG

Curated by ChEMBL


Assay Description
Inhibitory activity against alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 1379-82 (2002)


Article DOI: 10.1016/s0960-894x(02)00161-0
BindingDB Entry DOI: 10.7270/Q20R9QKX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50152791
PNG
((S)-2-((1S,4R)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]he...)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc3CCCNc3n1)C(O)=O)C(=O)C2
Show InChI InChI=1S/C26H38N4O6S/c1-25(2)18-11-12-26(25,21(31)14-18)16-37(35,36)30-20(24(33)34)15-28-22(32)8-4-3-7-19-10-9-17-6-5-13-27-23(17)29-19/h9-10,18,20,30H,3-8,11-16H2,1-2H3,(H,27,29)(H,28,32)(H,33,34)/t18-,20+,26-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha v beta 3 receptor binding


Bioorg Med Chem Lett 14: 4411-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.068
BindingDB Entry DOI: 10.7270/Q2PZ5B0H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50107410
PNG
(3-(2,3-Dihydro-benzofuran-6-yl)-3-(2-{2-oxo-3-[2-(...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C27H32N4O5/c32-24(30-22(15-25(33)34)20-4-3-17-10-13-36-23(17)14-20)16-31-12-9-19(27(31)35)6-8-21-7-5-18-2-1-11-28-26(18)29-21/h3-5,7,14,19,22H,1-2,6,8-13,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t19-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 31-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00666-7
BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50329686
PNG
(CHEMBL1269296)
Show SMILES CC(C)(CNC(=O)OCCOCCOCCOCCOC(=O)NCC(C)(C)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C2NCCCN2)cc1)C(O)=O)COC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C2NCCCN2)cc1)C(O)=O
Show InChI InChI=1S/C58H92N14O23S2/c1-57(2,39-94-53(79)65-21-33-96(83,84)71-45(49(75)76)35-67-47(73)41-7-11-43(12-8-41)90-23-19-63-51-59-15-5-16-60-51)37-69-55(81)92-31-29-88-27-25-87-26-28-89-30-32-93-56(82)70-38-58(3,4)40-95-54(80)66-22-34-97(85,86)72-46(50(77)78)36-68-48(74)42-9-13-44(14-10-42)91-24-20-64-52-61-17-6-18-62-52/h7-14,45-46,71-72H,5-6,15-40H2,1-4H3,(H,65,79)(H,66,80)(H,67,73)(H,68,74)(H,69,81)(H,70,82)(H,75,76)(H,77,78)(H2,59,60,63)(H2,61,62,64)/t45-,46-/m0/s1
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The Methodist Hospital Research Institute

Curated by ChEMBL


Assay Description
Inhibition of biotinylated vitronectin binding to human alphaVbeta3 integrin after 3 hrs by ELISA


Bioorg Med Chem Lett 20: 6577-80 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.035
BindingDB Entry DOI: 10.7270/Q2S46T61
More data for this
Ligand-Target Pair
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