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Compile Data Set for Download or QSAR

Found 2429 hits of ic50 for UniProtKB: P06756   
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
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
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))
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
ITGAV/ITGB6


(Homo sapiens)
BDBM50110227
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2ccc(cc2)-c2cccc3ccccc23)c1
Show InChI InChI=1S/C31H32N4O4/c1-21-15-17-33-28(18-21)32-16-5-10-29(36)34-20-30(37)35-27(19-31(38)39)24-13-11-23(12-14-24)26-9-4-7-22-6-2-3-8-25(22)26/h2-4,6-9,11-15,17-18,27H,5,10,16,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
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n/an/a 0.0400n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin


J Med Chem 45: 1045-51 (2002)


Article DOI: 10.1021/jm0102598
BindingDB Entry DOI: 10.7270/Q2RR1XJR
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))
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
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
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199345
PNG
(CHEMBL3893700 | US10131658, Compound 201)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
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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n/an/a 0.0630n/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
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199345
PNG
(CHEMBL3893700 | US10131658, Compound 201)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C28H30N6O6S/c29-28(30)32-21-7-4-6-19(17-21)25(35)31-20-13-11-18(12-14-20)16-23(27(37)38)33-26(36)24-10-5-15-34(24)41(39,40)22-8-2-1-3-9-22/h1-4,6-9,11-14,17,23-24H,5,10,15-16H2,(H,31,35)(H,33,36)(H,37,38)(H4,29,30,32)/t23-,24-/m0/s1
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n/an/a 0.0631n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
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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n/an/a 0.0700n/an/an/an/an/an/a



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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n/an/a 0.0700n/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
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))
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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n/an/a 0.0800n/an/an/an/an/an/a



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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n/an/a 0.0800n/an/an/an/an/an/a



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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n/an/a 0.0800n/an/an/an/an/an/a



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
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
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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n/an/a 0.100n/an/an/an/an/an/a



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
ITGAV/ITGB5


(Homo sapiens)
BDBM279573
PNG
(Preparation of (3S)-3-(3,5-dibromophenyl)-3-[[2-[[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1
Show InChI InChI=1S/C21H22Br2N6O5/c22-13-1-11(2-14(23)4-13)17(5-19(32)33)29-18(31)10-25-20(34)12-3-15(7-24-6-12)28-21-26-8-16(30)9-27-21/h1-4,6-7,16-17,30H,5,8-10H2,(H,25,34)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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n/an/a 0.100n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human vitronectin (R&D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM ...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM50120519
PNG
((7-{[4-(1,4,5,6-Tetrahydro-pyrimidin-2-ylamino)-bu...)
Show SMILES OC(=O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc12
Show InChI InChI=1S/C22H30N4O3/c27-20(7-3-10-23-22-24-11-4-12-25-22)26-15-16-8-9-17-5-1-2-6-19(17)18(13-16)14-21(28)29/h1-2,5-6,8,18H,3-4,7,9-15H2,(H,26,27)(H,28,29)(H2,23,24,25)
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Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Displacement of vitronectin from Human integrin alphaV-beta3


Bioorg Med Chem Lett 12: 3291-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00696-0
BindingDB Entry DOI: 10.7270/Q2TX3DRB
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
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/ITGB5


(Homo sapiens)
BDBM279567
PNG
(Preparation of (3S)-3-(3-bromo-5-chloro-phenyl)-3-...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1
Show InChI InChI=1S/C21H22BrClN6O5/c22-13-1-11(2-14(23)4-13)17(5-19(32)33)29-18(31)10-25-20(34)12-3-15(7-24-6-12)28-21-26-8-16(30)9-27-21/h1-4,6-7,16-17,30H,5,8-10H2,(H,25,34)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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Saint Louis University

US Patent


Assay Description
Recombinant human vitronectin (R&D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM ...


US Patent US10035778 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM279572
PNG
(Preparation of (3S)-3-[3-bromo-5-fluoro-phenyl)-3-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(F)cc(Br)c2)=NC1
Show InChI InChI=1S/C22H23BrFN5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
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n/an/a 0.100n/an/an/an/a7.425



Saint Louis University

US Patent


Assay Description
Recombinant human vitronectin (R&D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM ...


US Patent US10035778 (2018)

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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n/an/a 0.100n/an/an/an/an/an/a



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))
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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n/an/a 0.100n/an/an/an/an/an/a



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))
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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n/an/a 0.100n/an/an/an/an/an/a



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))
BDBM50141329
PNG
(2-Benzenesulfonylamino-3-{4-[3-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H27N5O5S/c32-24(19-6-4-7-21(17-19)30-26-27-14-5-15-28-26)29-20-12-10-18(11-13-20)16-23(25(33)34)31-37(35,36)22-8-2-1-3-9-22/h1-4,6-13,17,23,31H,5,14-16H2,(H,29,32)(H,33,34)(H2,27,28,30)
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n/an/a 0.110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V/beta3 receptor by solid-phase receptor binding assays (SPRA)


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
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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n/an/a 0.110n/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))
BDBM50153026
PNG
((S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrah...)
Show SMILES COc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O3/c1-29-22-24-14-18(15-25-22)17(13-20(27)28)7-4-2-3-5-9-19-11-10-16-8-6-12-23-21(16)26-19/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



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))
BDBM50135967
PNG
(2-((S)-(1R,7S)-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)c1ccc(CCc3ccc4CCCNc4n3)cc1)C(O)=O)C(=O)C2
Show InChI InChI=1S/C30H38N4O6S/c1-29(2)22-13-14-30(29,25(35)16-22)18-41(39,40)34-24(28(37)38)17-32-27(36)21-8-5-19(6-9-21)7-11-23-12-10-20-4-3-15-31-26(20)33-23/h5-6,8-10,12,22,24,34H,3-4,7,11,13-18H2,1-2H3,(H,31,33)(H,32,36)(H,37,38)/t22-,24+,30-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



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/ITGB5


(Homo sapiens)
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Department of Organic Chemistry Ugo Schiff University of Firenze via della Lastruccia 13

Curated by ChEMBL


Assay Description
Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor


Bioorg Med Chem 16: 4262-71 (2008)


Article DOI: 10.1016/j.bmc.2008.02.080
BindingDB Entry DOI: 10.7270/Q2T72J9W
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta5 integrin receptor


J Med Chem 49: 1808-17 (2006)


Article DOI: 10.1021/jm0511334
BindingDB Entry DOI: 10.7270/Q2G160FD
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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n/an/a 0.110n/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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50141329
PNG
(2-Benzenesulfonylamino-3-{4-[3-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)C(Cc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H27N5O5S/c32-24(19-6-4-7-21(17-19)30-26-27-14-5-15-28-26)29-20-12-10-18(11-13-20)16-23(25(33)34)31-37(35,36)22-8-2-1-3-9-22/h1-4,6-13,17,23,31H,5,14-16H2,(H,29,32)(H,33,34)(H2,27,28,30)
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n/an/a 0.120n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards alpha V-beta3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 14: 1471-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.015
BindingDB Entry DOI: 10.7270/Q2RJ4HXS
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199411
PNG
(CHEMBL3951678 | US10131658, Compound 87)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1
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n/an/a 0.126n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens-Homo sapiens (Human))
BDBM50199411
PNG
(CHEMBL3951678 | US10131658, Compound 87)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)CCCNC2=NCCN2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H34N6O6S/c34-24(9-4-14-28-27-29-15-16-30-27)31-20-12-10-19(11-13-20)18-22(26(36)37)32-25(35)23-8-5-17-33(23)40(38,39)21-6-2-1-3-7-21/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2,(H,31,34)(H,32,35)(H,36,37)(H2,28,29,30)/t22-,23-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens)
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Department of Organic Chemistry Ugo Schiff University of Firenze via della Lastruccia 13

Curated by ChEMBL


Assay Description
Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor


Bioorg Med Chem 16: 4262-71 (2008)


Article DOI: 10.1016/j.bmc.2008.02.080
BindingDB Entry DOI: 10.7270/Q2T72J9W
More data for this
Ligand-Target Pair
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