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Compile Data Set for Download or QSAR

Found 215 hits with Last Name = 'fernandez-metzler' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ITGAV/ITGB3


(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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 (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



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 (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 (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 |TLB:35:34:1:5.4|
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 (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 (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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 (Human))
BDBM50136246
PNG
((S)-3-{(R)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](N1CC[C@@H](CCCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24+/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162755
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-7-oxo-9-(5,6,7,8-te...)
Show SMILES COc1ccc(cn1)[C@@H](CCCC(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H29N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24103
PNG
(1,4-diaryl-4,5-dihydropyrazole, 25 | 1-[(4R)-4-[3-...)
Show SMILES CN(C)CCC[C@]1(CN(N=C1C(C)=O)c1cc(C)ccc1F)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C23H28FN3O/c1-17-11-12-20(24)21(15-17)27-16-23(13-8-14-26(3)4,22(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3/t23-/m0/s1
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KEGG

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n/an/a 0.200n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127947
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2CCOc2c1
Show InChI InChI=1S/C30H33N5O5/c36-27(34-24(15-28(37)38)21-6-5-19-11-13-40-26(19)14-21)17-35-25(18-3-4-18)10-9-23(30(35)39)32-16-22-8-7-20-2-1-12-31-29(20)33-22/h5-10,14,18,24,32H,1-4,11-13,15-17H2,(H,31,33)(H,34,36)(H,37,38)/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127944
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-(2-{6-cyclopropyl-2-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127938
PNG
(3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C27H30N6O4/c34-24(32-22(13-25(35)36)19-4-1-11-28-14-19)16-33-23(17-5-6-17)10-9-21(27(33)37)30-15-20-8-7-18-3-2-12-29-26(18)31-20/h1,4,7-11,14,17,22,30H,2-3,5-6,12-13,15-16H2,(H,29,31)(H,32,34)(H,35,36)/t22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127940
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C26H29N7O4/c34-22(32-20(11-23(35)36)18-4-1-9-27-12-18)15-33-21(16-5-6-16)14-30-25(26(33)37)29-13-19-8-7-17-3-2-10-28-24(17)31-19/h1,4,7-9,12,14,16,20H,2-3,5-6,10-11,13,15H2,(H,28,31)(H,29,30)(H,32,34)(H,35,36)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127939
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C29H31ClN6O5/c30-26-25(17-4-5-17)36(29(40)28(35-26)32-14-20-8-7-18-2-1-10-31-27(18)33-20)15-23(37)34-21(13-24(38)39)19-6-3-16-9-11-41-22(16)12-19/h3,6-8,12,17,21H,1-2,4-5,9-11,13-15H2,(H,31,33)(H,32,35)(H,34,37)(H,38,39)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153029
PNG
((S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/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 (Human))
BDBM50153023
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-9-(5,6,7,8-tet...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1
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n/an/a 0.210n/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 (Human))
BDBM50136245
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(S)-2-oxo-3...)
Show SMILES OC(=O)C[C@H](N1CC[C@H](CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162757
PNG
((3S,7S)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,...)
Show SMILES COc1ccc(cn1)[C@@H](CCC[C@H](O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162756
PNG
((3S,7R)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,...)
Show SMILES COc1ccc(cn1)[C@@H](CCC[C@@H](O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20+/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50136244
PNG
((S)-3-{(S)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](N1CC[C@H](CCCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134780
PNG
((S)-3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthy...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



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 (Human))
BDBM50121151
PNG
(3-[5-(3-Cyclopropyl-5,6,7,8-tetrahydro-[1,8]naphth...)
Show SMILES OC(=O)C(CNC(=O)CCCCc1nc2NCCCc2cc1C1CC1)c1ccc2CCOc2c1
Show InChI InChI=1S/C27H33N3O4/c31-25(29-16-22(27(32)33)19-10-9-18-11-13-34-24(18)15-19)6-2-1-5-23-21(17-7-8-17)14-20-4-3-12-28-26(20)30-23/h9-10,14-15,17,22H,1-8,11-13,16H2,(H,28,30)(H,29,31)(H,32,33)
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n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human integrin receptor alpha V beta3


Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107411
PNG
((S)-3-(2-Oxo-2,3-dihydro-benzooxazol-6-yl)-3-(2-{(...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C26H29N5O6/c32-22(29-20(13-23(33)34)17-5-8-19-21(12-17)37-26(36)30-19)14-31-11-9-16(25(31)35)4-7-18-6-3-15-2-1-10-27-24(15)28-18/h3,5-6,8,12,16,20H,1-2,4,7,9-11,13-14H2,(H,27,28)(H,29,32)(H,30,36)(H,33,34)/t16-,20-/m0/s1
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n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




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


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50152785
PNG
((S)-2-Benzenesulfonylamino-3-(5-5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)CCCCc1ccc2CCCNc2n1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H28N4O5S/c27-20(11-5-4-8-17-13-12-16-7-6-14-23-21(16)25-17)24-15-19(22(28)29)26-32(30,31)18-9-2-1-3-10-18/h1-3,9-10,12-13,19,26H,4-8,11,14-15H2,(H,23,25)(H,24,27)(H,28,29)/t19-/m0/s1
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n/an/a 0.300n/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 (Human))
BDBM50127943
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cccnc1
Show InChI InChI=1S/C26H28ClN7O4/c27-23-22(15-5-6-15)34(14-20(35)32-19(11-21(36)37)17-4-1-9-28-12-17)26(38)25(33-23)30-13-18-8-7-16-3-2-10-29-24(16)31-18/h1,4,7-9,12,15,19H,2-3,5-6,10-11,13-14H2,(H,29,31)(H,30,33)(H,32,35)(H,36,37)/t19-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107407
PNG
(3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6...)
Show SMILES CCOc1ccc(cc1F)[C@H](CC(O)=O)NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C27H33FN4O5/c1-2-37-23-10-7-19(14-21(23)28)22(15-25(34)35)31-24(33)16-32-13-11-18(27(32)36)6-9-20-8-5-17-4-3-12-29-26(17)30-20/h5,7-8,10,14,18,22H,2-4,6,9,11-13,15-16H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t18-,22-/m0/s1
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n/an/a 0.310n/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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107415
PNG
(3-Benzo[1,3]dioxol-5-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H30N4O6/c31-23(29-20(13-24(32)33)18-5-8-21-22(12-18)36-15-35-21)14-30-11-9-17(26(30)34)4-7-19-6-3-16-2-1-10-27-25(16)28-19/h3,5-6,8,12,17,20H,1-2,4,7,9-11,13-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,20-/m0/s1
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n/an/a 0.320n/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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134776
PNG
((S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5...)
Show SMILES COc1ccc(cc1F)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C24H29FN4O4/c1-33-21-9-7-17(14-19(21)25)20(15-22(30)31)29-13-12-28(24(29)32)11-3-5-18-8-6-16-4-2-10-26-23(16)27-18/h6-9,14,20H,2-5,10-13,15H2,1H3,(H,26,27)(H,30,31)/t20-/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



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 (Human))
BDBM50107397
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/m0/s1
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n/an/a 0.350n/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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121147
PNG
(2-(2,3-Dihydro-benzofuran-6-yl)-3-[methyl-(3-1,2,3...)
Show SMILES CN(CC(C(O)=O)c1ccc2CCOc2c1)C(=O)CCC1CCc2cc3CCCNc3nc2C1
Show InChI InChI=1S/C27H33N3O4/c1-30(16-22(27(32)33)19-8-7-18-10-12-34-24(18)15-19)25(31)9-5-17-4-6-20-14-21-3-2-11-28-26(21)29-23(20)13-17/h7-8,14-15,17,22H,2-6,9-13,16H2,1H3,(H,28,29)(H,32,33)
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n/an/a 0.350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50136247
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(R)-2-oxo-3...)
Show SMILES OC(=O)C[C@H](N1CC[C@@H](CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22+/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50152786
PNG
((S)-3-(5-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2CCCNc2n1)C(O)=O
Show InChI InChI=1S/C23H30N4O5S/c1-16-8-12-19(13-9-16)33(31,32)27-20(23(29)30)15-25-21(28)7-3-2-6-18-11-10-17-5-4-14-24-22(17)26-18/h8-13,20,27H,2-7,14-15H2,1H3,(H,24,26)(H,25,28)(H,29,30)/t20-/m0/s1
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n/an/a 0.400n/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 (Human))
BDBM50134779
PNG
((S)-3-{3-[3-(7-Hydroxy-5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCC(O)Nc3n2)C1=O
Show InChI InChI=1S/C23H29N5O5/c1-33-20-9-6-16(14-24-20)18(13-21(30)31)28-12-11-27(23(28)32)10-2-3-17-7-4-15-5-8-19(29)26-22(15)25-17/h4,6-7,9,14,18-19,29H,2-3,5,8,10-13H2,1H3,(H,25,26)(H,30,31)/t18-,19?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107397
PNG
((S)-3-(2-{(S)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C24H29N5O4/c30-21(28-20(13-22(31)32)18-4-1-10-25-14-18)15-29-12-9-17(24(29)33)6-8-19-7-5-16-3-2-11-26-23(16)27-19/h1,4-5,7,10,14,17,20H,2-3,6,8-9,11-13,15H2,(H,26,27)(H,28,30)(H,31,32)/t17-,20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121153
PNG
(3-{[5-(3-Cyclopropyl-5,6,7,8-tetrahydro-[1,8]napht...)
Show SMILES CN(CC(C(O)=O)c1ccc2CCOc2c1)C(=O)CCCCc1nc2NCCCc2cc1C1CC1
Show InChI InChI=1S/C28H35N3O4/c1-31(17-23(28(33)34)20-11-10-19-12-14-35-25(19)16-20)26(32)7-3-2-6-24-22(18-8-9-18)15-21-5-4-13-29-27(21)30-24/h10-11,15-16,18,23H,2-9,12-14,17H2,1H3,(H,29,30)(H,33,34)
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n/an/a 0.490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human integrin receptor alpha V beta3


Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107417
PNG
(3-(3-Fluoro-4-methoxy-phenyl)-3-(2-{2-oxo-3-[2-(5,...)
Show SMILES COc1ccc(cc1F)[C@H](CC(O)=O)NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C26H31FN4O5/c1-36-22-9-6-18(13-20(22)27)21(14-24(33)34)30-23(32)15-31-12-10-17(26(31)35)5-8-19-7-4-16-3-2-11-28-25(16)29-19/h4,6-7,9,13,17,21H,2-3,5,8,10-12,14-15H2,1H3,(H,28,29)(H,30,32)(H,33,34)/t17-,21-/m0/s1
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n/an/a 0.490n/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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1 |t:3|
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153024
PNG
((S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetr...)
Show SMILES CC(C)c1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C24H34N4O2/c1-17(2)23-26-15-20(16-27-23)19(14-22(29)30)8-5-3-4-6-10-21-12-11-18-9-7-13-25-24(18)28-21/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,25,28)(H,29,30)/t19-/m0/s1
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n/an/a 0.520n/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 (Human))
BDBM50107413
PNG
(3-(2-Fluoro-biphenyl-4-yl)-3-(2-{2-oxo-3-[2-(5,6,7...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C31H33FN4O4/c32-26-17-23(10-13-25(26)20-5-2-1-3-6-20)27(18-29(38)39)35-28(37)19-36-16-14-22(31(36)40)9-12-24-11-8-21-7-4-15-33-30(21)34-24/h1-3,5-6,8,10-11,13,17,22,27H,4,7,9,12,14-16,18-19H2,(H,33,34)(H,35,37)(H,38,39)/t22-,27-/m0/s1
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n/an/a 0.570n/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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153030
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahyd...)
Show SMILES COc1ccc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153030
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahyd...)
Show SMILES COc1ccc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O3/c1-29-21-13-11-19(16-25-21)18(15-22(27)28)7-4-2-3-5-9-20-12-10-17-8-6-14-24-23(17)26-20/h10-13,16,18H,2-9,14-15H2,1H3,(H,24,26)(H,27,28)/t18-/m0/s1
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n/an/a 0.650n/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 (Human))
BDBM50116976
PNG
((S)-3-Quinolin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H29N5O4/c32-23(9-3-7-20-11-10-17-6-4-12-27-26(17)30-20)29-16-24(33)31-22(14-25(34)35)19-13-18-5-1-2-8-21(18)28-15-19/h1-2,5,8,10-11,13,15,22H,3-4,6-7,9,12,14,16H2,(H,27,30)(H,29,32)(H,31,33)(H,34,35)/t22-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human alpha V beta3


Bioorg Med Chem Lett 12: 2463-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127951
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C30H30ClN7O4/c31-27-26(17-7-8-17)38(30(42)29(37-27)34-15-21-10-9-18-5-3-11-32-28(18)35-21)16-24(39)36-23(13-25(40)41)20-12-19-4-1-2-6-22(19)33-14-20/h1-2,4,6,9-10,12,14,17,23H,3,5,7-8,11,13,15-16H2,(H,32,35)(H,34,37)(H,36,39)(H,40,41)/t23-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121148
PNG
(2-(2,3-Dihydro-benzofuran-6-yl)-3-(3-1,2,3,4,6,7,8...)
Show SMILES OC(=O)C(CNC(=O)CCC1CCc2cc3CCCNc3nc2C1)c1ccc2CCOc2c1
Show InChI InChI=1S/C26H31N3O4/c30-24(28-15-21(26(31)32)18-7-6-17-9-11-33-23(17)14-18)8-4-16-3-5-19-13-20-2-1-10-27-25(20)29-22(19)12-16/h6-7,13-14,16,21H,1-5,8-12,15H2,(H,27,29)(H,28,30)(H,31,32)
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n/an/a 0.720n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human integrin receptor alpha V beta3


Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121154
PNG
(2-(2,3-Dihydro-benzofuran-6-yl)-3-[methyl-(5-5,6,7...)
Show SMILES CN(CC(C(O)=O)c1ccc2CCOc2c1)C(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C25H31N3O4/c1-28(16-21(25(30)31)19-9-8-17-12-14-32-22(17)15-19)23(29)7-3-2-6-20-11-10-18-5-4-13-26-24(18)27-20/h8-11,15,21H,2-7,12-14,16H2,1H3,(H,26,27)(H,30,31)
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human integrin receptor alpha V beta3


Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127950
PNG
(3-(2-{6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES Cc1cnc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccnc1
Show InChI InChI=1S/C24H27N7O4/c1-15-11-27-23(28-13-18-7-6-16-4-3-9-26-22(16)29-18)24(35)31(15)14-20(32)30-19(10-21(33)34)17-5-2-8-25-12-17/h2,5-8,11-12,19H,3-4,9-10,13-14H2,1H3,(H,26,29)(H,27,28)(H,30,32)(H,33,34)/t19-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127956
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccc(F)c1
Show InChI InChI=1S/C28H30FN5O4/c29-20-5-1-3-19(13-20)23(14-26(36)37)33-25(35)16-34-24(17-6-7-17)11-10-22(28(34)38)31-15-21-9-8-18-4-2-12-30-27(18)32-21/h1,3,5,8-11,13,17,23,31H,2,4,6-7,12,14-16H2,(H,30,32)(H,33,35)(H,36,37)/t23-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
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