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PubMed code 14643310

Compile data set for download or QSAR
Found 6 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))
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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PubMed
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
Integrin alpha-V/beta-3


(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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PubMed
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
Integrin alpha-V/beta-3


(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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PubMed
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
Integrin alpha-V/beta-3


(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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PubMed
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
Integrin alpha-V/beta-3


(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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PubMed
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)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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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PubMed
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)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%