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Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'merkle' and Initial = 'km'   
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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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))		BDBM50127939
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C29H31ClN6O5/c30-26-25(17-4-5-17)36(29(40)28(35-26)32-14-20-8-7-18-2-1-10-31-27(18)33-20)15-23(37)34-21(13-24(38)39)19-6-3-16-9-11-41-22(16)12-19/h3,6-8,12,17,21H,1-2,4-5,9-11,13-15H2,(H,31,33)(H,32,35)(H,34,37)(H,38,39)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127940
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C26H29N7O4/c34-22(32-20(11-23(35)36)18-4-1-9-27-12-18)15-33-21(16-5-6-16)14-30-25(26(33)37)29-13-19-8-7-17-3-2-10-28-24(17)31-19/h1,4,7-9,12,14,16,20H,2-3,5-6,10-11,13,15H2,(H,28,31)(H,29,30)(H,32,34)(H,35,36)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127947
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2CCOc2c1
Show InChI InChI=1S/C30H33N5O5/c36-27(34-24(15-28(37)38)21-6-5-19-11-13-40-26(19)14-21)17-35-25(18-3-4-18)10-9-23(30(35)39)32-16-22-8-7-20-2-1-12-31-29(20)33-22/h5-10,14,18,24,32H,1-4,11-13,15-17H2,(H,31,33)(H,34,36)(H,37,38)/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127938
PNG
(3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C27H30N6O4/c34-24(32-22(13-25(35)36)19-4-1-11-28-14-19)16-33-23(17-5-6-17)10-9-21(27(33)37)30-15-20-8-7-18-3-2-12-29-26(18)31-20/h1,4,7-11,14,17,22,30H,2-3,5-6,12-13,15-16H2,(H,29,31)(H,32,34)(H,35,36)/t22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127944
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-(2-{6-cyclopropyl-2-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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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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))		BDBM50127943
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cccnc1
Show InChI InChI=1S/C26H28ClN7O4/c27-23-22(15-5-6-15)34(14-20(35)32-19(11-21(36)37)17-4-1-9-28-12-17)26(38)25(33-23)30-13-18-8-7-16-3-2-10-29-24(16)31-18/h1,4,7-9,12,15,19H,2-3,5-6,10-11,13-14H2,(H,29,31)(H,30,33)(H,32,35)(H,36,37)/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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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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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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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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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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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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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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))		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))		BDBM50127951
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C30H30ClN7O4/c31-27-26(17-7-8-17)38(30(42)29(37-27)34-15-21-10-9-18-5-3-11-32-28(18)35-21)16-24(39)36-23(13-25(40)41)20-12-19-4-1-2-6-22(19)33-14-20/h1-2,4,6,9-10,12,14,17,23H,3,5,7-8,11,13,15-16H2,(H,32,35)(H,34,37)(H,36,39)(H,40,41)/t23-/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
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127956
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccc(F)c1
Show InChI InChI=1S/C28H30FN5O4/c29-20-5-1-3-19(13-20)23(14-26(36)37)33-25(35)16-34-24(17-6-7-17)11-10-22(28(34)38)31-15-21-9-8-18-4-2-12-30-27(18)32-21/h1,3,5,8-11,13,17,23,31H,2,4,6-7,12,14-16H2,(H,30,32)(H,33,35)(H,36,37)/t23-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127950
PNG
(3-(2-{6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES Cc1cnc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccnc1
Show InChI InChI=1S/C24H27N7O4/c1-15-11-27-23(28-13-18-7-6-16-4-3-9-26-22(16)29-18)24(35)31(15)14-20(32)30-19(10-21(33)34)17-5-2-8-25-12-17/h2,5-8,11-12,19H,3-4,9-10,13-14H2,1H3,(H,26,29)(H,27,28)(H,30,32)(H,33,34)/t19-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127942
PNG
(3-(2-{6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES Cc1ccc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccnc1
Show InChI InChI=1S/C25H28N6O4/c1-16-6-9-20(28-14-19-8-7-17-4-3-11-27-24(17)29-19)25(35)31(16)15-22(32)30-21(12-23(33)34)18-5-2-10-26-13-18/h2,5-10,13,21,28H,3-4,11-12,14-15H2,1H3,(H,27,29)(H,30,32)(H,33,34)/t21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127957
PNG
((S)-3-(3-Fluoro-phenyl)-3-(2-{6-methyl-2-oxo-3-[(5...)
Show SMILES Cc1cnc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccc(F)c1
Show InChI InChI=1S/C25H27FN6O4/c1-15-12-28-24(29-13-19-8-7-16-5-3-9-27-23(16)30-19)25(36)32(15)14-21(33)31-20(11-22(34)35)17-4-2-6-18(26)10-17/h2,4,6-8,10,12,20H,3,5,9,11,13-14H2,1H3,(H,27,30)(H,28,29)(H,31,33)(H,34,35)/t20-/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
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		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
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127946
PNG
(3-(2-{2-Oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyrid...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NCc2ccc3CCCNc3n2)c1=O)c1cccnc1
Show InChI InChI=1S/C24H26N6O4/c31-21(29-20(12-22(32)33)17-5-1-9-25-13-17)15-30-11-3-6-19(24(30)34)27-14-18-8-7-16-4-2-10-26-23(16)28-18/h1,3,5-9,11,13,20,27H,2,4,10,12,14-15H2,(H,26,28)(H,29,31)(H,32,33)/t20-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127955
PNG
(3-(2-{2-Oxo-6-propyl-3-[(5,6,7,8-tetrahydro-[1,8]n...)
Show SMILES CCCc1ccc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccnc1
Show InChI InChI=1S/C27H32N6O4/c1-2-5-21-10-11-22(30-16-20-9-8-18-6-4-13-29-26(18)31-20)27(37)33(21)17-24(34)32-23(14-25(35)36)19-7-3-12-28-15-19/h3,7-12,15,23,30H,2,4-6,13-14,16-17H2,1H3,(H,29,31)(H,32,34)(H,35,36)/t23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127958
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccc(F)c1
Show InChI InChI=1S/C27H29FN6O4/c28-19-5-1-3-18(11-19)21(12-24(36)37)33-23(35)15-34-22(16-6-7-16)14-31-26(27(34)38)30-13-20-9-8-17-4-2-10-29-25(17)32-20/h1,3,5,8-9,11,14,16,21H,2,4,6-7,10,12-13,15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t21-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		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))		BDBM50127941
PNG
((S)-3-(2-{6-Ethyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,...)
Show SMILES CCc1cnc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccc(F)c1
Show InChI InChI=1S/C26H29FN6O4/c1-2-20-14-30-25(29-13-19-9-8-16-6-4-10-28-24(16)31-19)26(37)33(20)15-22(34)32-21(12-23(35)36)17-5-3-7-18(27)11-17/h3,5,7-9,11,14,21H,2,4,6,10,12-13,15H2,1H3,(H,28,31)(H,29,30)(H,32,34)(H,35,36)/t21-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127952
PNG
((S)-3-(2-{5-Chloro-6-methyl-2-oxo-3-[(5,6,7,8-tetr...)
Show SMILES Cc1c(Cl)nc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccc(F)c1
Show InChI InChI=1S/C25H26ClFN6O4/c1-14-22(26)32-24(29-12-18-8-7-15-5-3-9-28-23(15)30-18)25(37)33(14)13-20(34)31-19(11-21(35)36)16-4-2-6-17(27)10-16/h2,4,6-8,10,19H,3,5,9,11-13H2,1H3,(H,28,30)(H,29,32)(H,31,34)(H,35,36)/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		BDBM50127948
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cccc(F)c1
Show InChI InChI=1S/C27H28ClFN6O4/c28-24-23(15-6-7-15)35(14-21(36)33-20(12-22(37)38)17-3-1-5-18(29)11-17)27(39)26(34-24)31-13-19-9-8-16-4-2-10-30-25(16)32-19/h1,3,5,8-9,11,15,20H,2,4,6-7,10,12-14H2,(H,30,32)(H,31,34)(H,33,36)(H,37,38)/t20-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		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))		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))		BDBM50127954
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)C#C
Show InChI InChI=1S/C24H27N5O4/c1-2-17(12-22(31)32)27-21(30)14-29-20(15-5-6-15)10-9-19(24(29)33)26-13-18-8-7-16-4-3-11-25-23(16)28-18/h1,7-10,15,17,26H,3-6,11-14H2,(H,25,28)(H,27,30)(H,31,32)/t17-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50127953
PNG
((S)-3-(2-{5-Chloro-6-ethyl-2-oxo-3-[(5,6,7,8-tetra...)
Show SMILES CCc1c(Cl)nc(NCc2ccc3CCCNc3n2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)c1cccc(F)c1
Show InChI InChI=1S/C26H28ClFN6O4/c1-2-20-23(27)33-25(30-13-18-9-8-15-6-4-10-29-24(15)31-18)26(38)34(20)14-21(35)32-19(12-22(36)37)16-5-3-7-17(28)11-16/h3,5,7-9,11,19H,2,4,6,10,12-14H2,1H3,(H,29,31)(H,30,33)(H,32,35)(H,36,37)/t19-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		BDBM50127937
PNG
(3-(S)-Pyridin-3-yl-3-(2-{3-[2-(5,6,7,8-tetrahydro-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cc1cccc(CCc2ccc3CCCNc3n2)c1)c1cccnc1
Show InChI InChI=1S/C26H28N4O3/c31-24(30-23(16-25(32)33)21-7-2-12-27-17-21)15-19-5-1-4-18(14-19)8-10-22-11-9-20-6-3-13-28-26(20)29-22/h1-2,4-5,7,9,11-12,14,17,23H,3,6,8,10,13,15-16H2,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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))		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))		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))		BDBM50127945
PNG
((S)-3-(2-{5-Chloro-2-oxo-6-phenyl-3-[(5,6,7,8-tetr...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)-c1ccccc1)c1cccc(F)c1
Show InChI InChI=1S/C30H28ClFN6O4/c31-27-26(18-6-2-1-3-7-18)38(17-24(39)36-23(15-25(40)41)20-8-4-10-21(32)14-20)30(42)29(37-27)34-16-22-12-11-19-9-5-13-33-28(19)35-22/h1-4,6-8,10-12,14,23H,5,9,13,15-17H2,(H,33,35)(H,34,37)(H,36,39)(H,40,41)/t23-/m0/s1
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n/an/a 112n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay

Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
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
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