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PubMed code 12477347

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))		BDBM50121964
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(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 Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/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
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/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
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50121963
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(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 Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
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 8.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50091737
PNG
((S)-2-Benzenesulfonylamino-3-[4-(2-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
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 111n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50121964
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(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 776n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50091737
PNG
((S)-2-Benzenesulfonylamino-3-[4-(2-piperidin-4-yl-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(OCCC2CCNCC2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H29N3O6S/c27-22(18-6-8-19(9-7-18)32-15-12-17-10-13-24-14-11-17)25-16-21(23(28)29)26-33(30,31)20-4-2-1-3-5-20/h1-9,17,21,24,26H,10-16H2,(H,25,27)(H,28,29)/t21-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50121963
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(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 integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay

J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%