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PubMed code 11738567

Compile data set for download or QSAR
Found 16 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))		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
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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


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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107419
PNG
(3-(2,3-Dihydro-benzofuran-5-yl)-3-(2-{2-oxo-3-[2-(...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2OCCc2c1
Show InChI InChI=1S/C27H32N4O5/c32-24(30-22(15-25(33)34)19-5-8-23-20(14-19)10-13-36-23)16-31-12-9-18(27(31)35)4-7-21-6-3-17-2-1-11-28-26(17)29-21/h3,5-6,8,14,18,22H,1-2,4,7,9-13,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t18-,22-/m0/s1
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n/an/a 1.10n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107420
PNG
(3-(3-Fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cccc(F)c1
Show InChI InChI=1S/C25H29FN4O4/c26-19-5-1-3-18(13-19)21(14-23(32)33)29-22(31)15-30-12-10-17(25(30)34)7-9-20-8-6-16-4-2-11-27-24(16)28-20/h1,3,5-6,8,13,17,21H,2,4,7,9-12,14-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,21-/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
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107416
PNG
(3-Benzo[b]thiophen-6-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)c1ccc2ccsc2c1
Show InChI InChI=1S/C27H30N4O4S/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/h3-5,7,10,13-14,19,22H,1-2,6,8-9,11-12,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t19-,22-/m0/s1
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n/an/a 2.20n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107406
PNG
(3-Benzothiazol-6-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-tetr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2ncsc2c1
Show InChI InChI=1S/C26H29N5O4S/c32-23(30-21(13-24(33)34)18-5-8-20-22(12-18)36-15-28-20)14-31-11-9-17(26(31)35)4-7-19-6-3-16-2-1-10-27-25(16)29-19/h3,5-6,8,12,15,17,21H,1-2,4,7,9-11,13-14H2,(H,27,29)(H,30,32)(H,33,34)/t17-,21-/m0/s1
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n/an/a 3.70n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107418
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)c1ccccc1
Show InChI InChI=1S/C25H30N4O4/c30-22(28-21(15-23(31)32)17-5-2-1-3-6-17)16-29-14-12-19(25(29)33)9-11-20-10-8-18-7-4-13-26-24(18)27-20/h1-3,5-6,8,10,19,21H,4,7,9,11-16H2,(H,26,27)(H,28,30)(H,31,32)/t19-,21-/m0/s1
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n/an/a 4n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107408
PNG
(3-(2,2-Difluoro-benzo[1,3]dioxol-5-yl)-3-(2-{2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2OC(F)(F)Oc2c1
Show InChI InChI=1S/C26H28F2N4O6/c27-26(28)37-20-8-5-17(12-21(20)38-26)19(13-23(34)35)31-22(33)14-32-11-9-16(25(32)36)4-7-18-6-3-15-2-1-10-29-24(15)30-18/h3,5-6,8,12,16,19H,1-2,4,7,9-11,13-14H2,(H,29,30)(H,31,33)(H,34,35)/t16-,19-/m0/s1
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n/an/a 5.80n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107409
PNG
(3-Indan-5-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2CCCc2c1
Show InChI InChI=1S/C28H34N4O4/c33-25(31-24(16-26(34)35)22-7-6-18-3-1-4-21(18)15-22)17-32-14-12-20(28(32)36)9-11-23-10-8-19-5-2-13-29-27(19)30-23/h6-8,10,15,20,24H,1-5,9,11-14,16-17H2,(H,29,30)(H,31,33)(H,34,35)/t20-,24-/m0/s1
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n/an/a 29n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107414
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)CCNC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C19H26N4O4/c24-16(20-10-7-17(25)26)12-23-11-8-14(19(23)27)4-6-15-5-3-13-2-1-9-21-18(13)22-15/h3,5,14H,1-2,4,6-12H2,(H,20,24)(H,21,22)(H,25,26)/t14-/m0/s1
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n/an/a 230n/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
* indicates data uncertainty>20%