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Compile Data Set for Download or QSAR

Found 1167 hits with Last Name = 'perkins' and Initial = 'jj'   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391916
PNG
(CHEMBL2147556)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC=C)-c1ccc(F)cc1
Show InChI InChI=1S/C29H30FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h3-11,17,19,35H,1,12-16,18H2,2H3,(H,31,34)/t28-,29-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391923
PNG
(CHEMBL2147566)
Show SMILES CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391913
PNG
(CHEMBL2147553)
Show SMILES CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-19-17-30-31(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,33)13-11-18-5-3-4-6-23(18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391917
PNG
(CHEMBL2147557)
Show SMILES CCCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C29H32FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391920
PNG
(CHEMBL2147562)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H26FN3O2/c1-25-15-18-16-29-30(21-8-6-20(27)7-9-21)23(18)14-19(25)11-13-26(25,32)12-10-17-4-2-3-5-22(17)24(28)31/h2-9,14,16,32H,10-13,15H2,1H3,(H2,28,31)/t25-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391919
PNG
(CHEMBL2147561)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C28H30FN3O2/c1-3-30-26(33)24-7-5-4-6-19(24)12-14-28(34)15-13-21-16-25-20(17-27(21,28)2)18-31-32(25)23-10-8-22(29)9-11-23/h4-11,16,18,34H,3,12-15,17H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391925
PNG
(CHEMBL2147569)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2N3O2/c1-25-14-17-15-30-31(21-6-4-19(27)5-7-21)23(17)12-18(25)9-11-26(25,33)10-8-16-2-3-20(28)13-22(16)24(29)32/h2-7,12-13,15,33H,8-11,14H2,1H3,(H2,29,32)/t25-,26-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391924
PNG
(CHEMBL2147567)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(=O)NC1(CO)CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H31F2N3O3/c1-28-16-20-17-33-35(23-7-5-22(31)6-8-23)25(20)15-21(28)10-12-30(28,38)11-9-19-3-2-4-24(32)26(19)27(37)34-29(18-36)13-14-29/h2-8,15,17,36,38H,9-14,16,18H2,1H3,(H,34,37)/t28-,30-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391918
PNG
(CHEMBL2147558)
Show SMILES CC(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C29H32FN3O2/c1-19(2)32-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-16-26-21(17-28(22,29)3)18-31-33(26)24-10-8-23(30)9-11-24/h4-11,16,18-19,35H,12-15,17H2,1-3H3,(H,32,34)/t28-,29-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391922
PNG
(CHEMBL2147564)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1
Show InChI InChI=1S/C30H34FN3O2/c1-28(2,3)33-27(35)25-8-6-5-7-20(25)13-15-30(36)16-14-22-17-26-21(18-29(22,30)4)19-32-34(26)24-11-9-23(31)10-12-24/h5-12,17,19,36H,13-16,18H2,1-4H3,(H,33,35)/t29-,30-/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391914
PNG
(CHEMBL2147554)
Show SMILES CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)c1
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-8-6-22(28)7-9-23)24(20)15-21(26)11-13-27(26,33)12-10-18-4-3-5-19(14-18)25(32)29-2/h3-9,14-15,17,33H,10-13,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391921
PNG
(CHEMBL2147563)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C(O)[C@]12C
Show InChI InChI=1S/C28H30FN3O3/c1-3-30-26(34)22-7-5-4-6-18(22)12-14-28(35)15-13-19-16-24-23(25(33)27(19,28)2)17-31-32(24)21-10-8-20(29)9-11-21/h4-11,16-17,25,33,35H,3,12-15H2,1-2H3,(H,30,34)/t25?,27-,28+/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391926
PNG
(CHEMBL2147572)
Show SMILES C[C@]12C(O)c3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2N3O3/c1-25-16(9-11-26(25,34)10-8-15-2-3-18(28)13-20(15)24(29)33)12-22-21(23(25)32)14-30-31(22)19-6-4-17(27)5-7-19/h2-7,12-14,23,32,34H,8-11H2,1H3,(H2,29,33)/t23?,25-,26+/m1/s1
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58n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391915
PNG
(CHEMBL2147555)
Show SMILES CNC(=O)c1ccc(CC[C@]2(O)CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-9-7-22(28)8-10-23)24(20)15-21(26)12-14-27(26,33)13-11-18-3-5-19(6-4-18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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155n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391928
PNG
(CHEMBL2147629)
Show SMILES C[C@]12Cc3cnn(c3C=C1[C@H](O)C[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H25F2N3O3/c1-25-12-16-14-30-31(19-6-4-17(27)5-7-19)22(16)11-21(25)23(32)13-26(25,34)9-8-15-2-3-18(28)10-20(15)24(29)33/h2-7,10-11,14,23,32,34H,8-9,12-13H2,1H3,(H2,29,33)/t23-,25+,26+/m1/s1
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>400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391927
PNG
(CHEMBL2147573)
Show SMILES Cc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C26H22F2N2O3/c1-16-12-19-15-29-30(22-8-6-20(27)7-9-22)25(19)13-18(16)4-11-23(31)10-3-17-2-5-21(28)14-24(17)26(32)33/h2,5-9,12-15H,3-4,10-11H2,1H3,(H,32,33)
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>400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 (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))
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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n/an/a 0.0800n/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 (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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n/an/a 0.100n/an/an/an/an/an/a



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


Article DOI: 10.1016/j.bmcl.2003.09.055
BindingDB Entry DOI: 10.7270/Q25D8T08
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)


Article DOI: 10.1016/j.bmcl.2003.09.055
BindingDB Entry DOI: 10.7270/Q25D8T08
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)


Article DOI: 10.1016/j.bmcl.2003.09.055
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))
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 0.300n/an/an/an/an/an/a



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 (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 rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
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)


Article DOI: 10.1016/j.bmcl.2003.09.055
BindingDB Entry DOI: 10.7270/Q25D8T08
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
ITGAV/ITGB3


(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 0.400n/an/an/an/an/an/a



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 (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 0.440n/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 (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)


Article DOI: 10.1016/s0960-894x(02)00396-7
BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092508
PNG
(2-Benzenesulfonylamino-3-{4-[2-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/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
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 (Human))
BDBM50092508
PNG
(2-Benzenesulfonylamino-3-{4-[2-(1,4,5,6-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/m0/s1
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n/an/a 0.930n/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 (Human))
BDBM50107399
PNG
((S)-3-(2-{(R)-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+/m1/s1
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n/an/a 0.940n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107403
PNG
((S)-3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107404
PNG
((S)-3-Pyridin-3-yl-3-[2-(4-5,6,7,8-tetrahydro-[1,8...)
Show SMILES OC(=O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2CCCNc2n1)c1cccnc1
Show InChI InChI=1S/C22H27N5O4/c28-19(7-1-6-17-9-8-15-4-3-11-24-22(15)26-17)25-14-20(29)27-18(12-21(30)31)16-5-2-10-23-13-16/h2,5,8-10,13,18H,1,3-4,6-7,11-12,14H2,(H,24,26)(H,25,28)(H,27,29)(H,30,31)/t18-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50116980
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-(5-5,6,7,8-tetrahydr...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2OCOc2c1
Show InChI InChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29)/t18-/m0/s1
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n/an/a 1.5n/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)


Article DOI: 10.1016/s0960-894x(02)00396-7
BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50116975
PNG
((S)-3-Quinolin-3-yl-3-(5-5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C25H28N4O3/c30-23(10-4-2-8-20-12-11-17-7-5-13-26-25(17)28-20)29-22(15-24(31)32)19-14-18-6-1-3-9-21(18)27-16-19/h1,3,6,9,11-12,14,16,22H,2,4-5,7-8,10,13,15H2,(H,26,28)(H,29,30)(H,31,32)/t22-/m0/s1
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n/an/a 1.60n/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)


Article DOI: 10.1016/s0960-894x(02)00396-7
BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50116975
PNG
((S)-3-Quinolin-3-yl-3-(5-5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C25H28N4O3/c30-23(10-4-2-8-20-12-11-17-7-5-13-26-25(17)28-20)29-22(15-24(31)32)19-14-18-6-1-3-9-21(18)27-16-19/h1,3,6,9,11-12,14,16,22H,2,4-5,7-8,10,13,15H2,(H,26,28)(H,29,30)(H,31,32)/t22-/m0/s1
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n/an/a 1.60n/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)


Article DOI: 10.1016/j.bmcl.2003.09.055
BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092510
PNG
(2-Benzenesulfonylamino-3-[4-(2-guanidino-ethoxy)-b...)
Show SMILES NC(=N)NCCOc1ccc(cc1)C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H23N5O6S/c20-19(21)22-10-11-30-14-8-6-13(7-9-14)17(25)23-12-16(18(26)27)24-31(28,29)15-4-2-1-3-5-15/h1-9,16,24H,10-12H2,(H,23,25)(H,26,27)(H4,20,21,22)/t16-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



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 (Human))
BDBM50107401
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)C#C
Show InChI InChI=1S/C21H26N4O4/c1-2-16(12-19(27)28)23-18(26)13-25-11-9-15(21(25)29)6-8-17-7-5-14-4-3-10-22-20(14)24-17/h1,5,7,15-16H,3-4,6,8-13H2,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay


Bioorg Med Chem Lett 12: 25-9 (2001)


Article DOI: 10.1016/s0960-894x(01)00687-4
BindingDB Entry DOI: 10.7270/Q289171X
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134775
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-oxo-3...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCC(=O)c2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H27N5O5/c1-33-20-7-5-16(14-25-20)18(13-21(30)31)28-12-11-27(23(28)32)10-8-19(29)17-6-4-15-3-2-9-24-22(15)26-17/h4-7,14,18H,2-3,8-13H2,1H3,(H,24,26)(H,30,31)/t18-/m0/s1
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n/an/a 3n/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))
BDBM50116981
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-(5-5,6,7,8-t...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2CCOc2c1
Show InChI InChI=1S/C24H29N3O4/c28-22(6-2-1-5-19-10-9-17-4-3-12-25-24(17)26-19)27-20(15-23(29)30)18-8-7-16-11-13-31-21(16)14-18/h7-10,14,20H,1-6,11-13,15H2,(H,25,26)(H,27,28)(H,29,30)/t20-/m0/s1
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n/an/a 3n/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)


Article DOI: 10.1016/j.bmcl.2003.09.055
BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50116981
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-(5-5,6,7,8-t...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2CCOc2c1
Show InChI InChI=1S/C24H29N3O4/c28-22(6-2-1-5-19-10-9-17-4-3-12-25-24(17)26-19)27-20(15-23(29)30)18-8-7-16-11-13-31-21(16)14-18/h7-10,14,20H,1-6,11-13,15H2,(H,25,26)(H,27,28)(H,29,30)/t20-/m0/s1
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n/an/a 3n/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)


Article DOI: 10.1016/s0960-894x(02)00396-7
BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50116979
PNG
((S)-3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1cncnc1
Show InChI InChI=1S/C20H25N5O3/c26-18(25-17(10-19(27)28)15-11-21-13-22-12-15)6-2-1-5-16-8-7-14-4-3-9-23-20(14)24-16/h7-8,11-13,17H,1-6,9-10H2,(H,23,24)(H,25,26)(H,27,28)/t17-/m0/s1
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n/an/a 3.30n/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)


Article DOI: 10.1016/s0960-894x(02)00396-7
BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
mGluR2 and G alpha 16


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9278960 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6BQW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9663506 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM213143
PNG
(US9278960, 8-50 | US9636337, 8-50)
Show SMILES COc1ccc(cc1F)-c1cc(nc2cc(CCc3cnc(C)nc3)ccc12)C(N)=O
Show InChI InChI=1S/C24H21FN4O2/c1-14-27-12-16(13-28-14)4-3-15-5-7-18-19(11-22(24(26)30)29-21(18)9-15)17-6-8-23(31-2)20(25)10-17/h5-13H,3-4H2,1-2H3,(H2,26,30)
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as antagonists of metabotropic glutamate receptor activity, in particular mGluR...


US Patent US9636337 (2017)

More data for this
Ligand-Target Pair
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