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PubMed code 12161158

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))		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
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2MK6F2M
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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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)


BindingDB Entry DOI: 10.7270/Q2MK6F2M
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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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)


BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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)


BindingDB Entry DOI: 10.7270/Q2MK6F2M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50116978
PNG
((S)-3-Quinolin-3-yl-3-(7-5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H32N4O3/c32-25(12-4-2-1-3-10-22-14-13-19-9-7-15-28-27(19)30-22)31-24(17-26(33)34)21-16-20-8-5-6-11-23(20)29-18-21/h5-6,8,11,13-14,16,18,24H,1-4,7,9-10,12,15,17H2,(H,28,30)(H,31,32)(H,33,34)/t24-/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 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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50116977
PNG
((S)-3-Quinolin-3-yl-3-(6-5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H30N4O3/c31-24(11-3-1-2-9-21-13-12-18-8-6-14-27-26(18)29-21)30-23(16-25(32)33)20-15-19-7-4-5-10-22(19)28-17-20/h4-5,7,10,12-13,15,17,23H,1-3,6,8-9,11,14,16H2,(H,27,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 5.90n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50116973
PNG
((S)-3-(2-Oxo-2,3-dihydro-benzooxazol-6-yl)-3-(5-5,...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C23H26N4O5/c28-20(6-2-1-5-16-9-7-14-4-3-11-24-22(14)25-16)26-18(13-21(29)30)15-8-10-17-19(12-15)32-23(31)27-17/h7-10,12,18H,1-6,11,13H2,(H,24,25)(H,26,28)(H,27,31)(H,29,30)/t18-/m0/s1
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n/an/a 13n/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
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 23n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50107405
PNG
(3-[2-(4-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-...)
Show SMILES OC(=O)CCNC(=O)CNC(=O)CCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C17H24N4O4/c22-14(20-11-15(23)18-10-8-16(24)25)5-1-4-13-7-6-12-3-2-9-19-17(12)21-13/h6-7H,1-5,8-11H2,(H,18,23)(H,19,21)(H,20,22)(H,24,25)
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n/an/a 48n/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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50116982
PNG
(3-(5-5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl-pen...)
Show SMILES OC(=O)CCNC(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C16H23N3O3/c20-14(17-11-9-15(21)22)6-2-1-5-13-8-7-12-4-3-10-18-16(12)19-13/h7-8H,1-6,9-11H2,(H,17,20)(H,18,19)(H,21,22)
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n/an/a 500n/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
* indicates data uncertainty>20%