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PubMed code 15369386

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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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n/an/a 0.200n/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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50153025
PNG
(3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)CC(CCCCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C23H29FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,25,26)(H,27,28)
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n/an/a 0.930n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50135968
PNG
(3-Pyrimidin-5-yl-3-(5-5,6,7,8-tetrahydro-[1,8]naph...)
Show SMILES OC(=O)CC(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)
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n/an/a 3.30n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50153028
PNG
((E)-3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8...)
Show SMILES OC(=O)CC(\C=C\CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C23H27FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h3,5,7-8,10,12-13,15,19H,1-2,4,6,9,11,14,16H2,(H,25,26)(H,27,28)/b7-3+
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n/an/a 7.20n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50116974
PNG
((S)-3-(3-Fluoro-phenyl)-3-(5-5,6,7,8-tetrahydro-[1...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m0/s1
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n/an/a 22.7n/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
* indicates data uncertainty>20%