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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'johanson' and Initial = 'ko'   
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083761
PNG
(CHEMBL87429 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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1 -50.9n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17461
PNG
(1,2,3-triazole analogue, 17 | 5-(4-iodophenyl)-1H-...)
Show SMILES Ic1ccc(cc1)-c1c[nH]nn1
Show InChI InChI=1S/C8H6IN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
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1 -50.9n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17468
PNG
(1,2,3-triazole analogue, 24 | 5-(3,4-dibromophenyl...)
Show SMILES Brc1ccc(cc1Br)-c1c[nH]nn1
Show InChI InChI=1S/C8H5Br2N3/c9-6-2-1-5(3-7(6)10)8-4-11-13-12-8/h1-4H,(H,11,12,13)
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1 -50.9n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083764
PNG
(CHEMBL421533 | [3-Oxo-8-[3-(pyridin-2-ylamino)-pro...)
Show SMILES OC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083762
PNG
(CHEMBL314022 | {2-Methyl-3-oxo-8-[3-(pyridin-2-yla...)
Show SMILES CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(O)=O)C1=O
Show InChI InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50126595
PNG
(3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1
Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126595
PNG
(3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)c1ccccc1
Show InChI InChI=1S/C26H28N2O3/c29-25(30)18-22(20-5-2-1-3-6-20)17-19-8-12-24(13-9-19)31-16-14-23-11-10-21-7-4-15-27-26(21)28-23/h1-3,5-6,8-13,22H,4,7,14-18H2,(H,27,28)(H,29,30)/t22-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta5 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta3 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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2.90 -48.2n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17474
PNG
(1,2,3-triazole analogue, 30 | 4-methyl-2-(1H-1,2,3...)
Show SMILES Cc1ccnc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C8H8N4/c1-6-2-3-9-7(4-6)8-5-10-12-11-8/h2-5H,1H3,(H,10,11,12)
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3 -48.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17460
PNG
(1,2,3-triazole analogue, 16 | 5-(4-bromophenyl)-1H...)
Show SMILES Brc1ccc(cc1)-c1c[nH]nn1
Show InChI InChI=1S/C8H6BrN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
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3 -48.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaIIb-beta3 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17467
PNG
(1,2,3-triazole analogue, 23 | 5-(3-bromophenyl)-1H...)
Show SMILES Brc1cccc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
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4 -47.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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5.60 -49.0n/an/an/an/an/a7.437



GlaxoSmithKline



Assay Description
In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r|
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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5.60 -46.6n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17459
PNG
(1,2,3-triazole analogue, 15 | 5-(4-chlorophenyl)-1...)
Show SMILES Clc1ccc(cc1)-c1c[nH]nn1
Show InChI InChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
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6 -46.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17473
PNG
(1,2,3-triazole analogue, 29 | 3-methyl-2-(1H-1,2,3...)
Show SMILES Cc1cccnc1-c1c[nH]nn1
Show InChI InChI=1S/C8H8N4/c1-6-3-2-4-9-8(6)7-5-10-12-11-7/h2-5H,1H3,(H,10,11,12)
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6 -46.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50126594
PNG
(3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)
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6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta3 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126597
PNG
(4-{4-[2-(6-Methylamino-pyridin-2-yl)-ethoxy]-pheny...)
Show SMILES CNc1cccc(CCOc2ccc(C[C@@H](CC(O)=O)c3ccccc3)cc2)n1
Show InChI InChI=1S/C24H26N2O3/c1-25-23-9-5-8-21(26-23)14-15-29-22-12-10-18(11-13-22)16-20(17-24(27)28)19-6-3-2-4-7-19/h2-13,20H,14-17H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta3 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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7.80 -48.1n/an/an/an/an/a7.437



GlaxoSmithKline



Assay Description
In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17475
PNG
(1,2,3-triazole analogue, 31 | 5-methyl-2-(1H-1,2,3...)
Show SMILES Cc1ccc(nc1)-c1c[nH]nn1
Show InChI InChI=1S/C8H8N4/c1-6-2-3-7(9-4-6)8-5-10-12-11-8/h2-5H,1H3,(H,10,11,12)
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8 -45.7n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126596
PNG
(3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...)
Show SMILES OC(=O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)/t21-/m0/s1
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12n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17469
PNG
(1,2,3-triazole analogue, 25 | 5-(1-benzofuran-2-yl...)
Show SMILES c1[nH]nnc1-c1cc2ccccc2o1
Show InChI InChI=1S/C10H7N3O/c1-2-4-9-7(3-1)5-10(14-9)8-6-11-13-12-8/h1-6H,(H,11,12,13)
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13 -44.6n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r|
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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15 -46.5n/an/an/an/an/a7.437



GlaxoSmithKline



Assay Description
In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17447
PNG
(1,2,3-triazole analogue, 3 | 5-(4-methylphenyl)-1H...)
Show SMILES Cc1ccc(cc1)-c1c[nH]nn1
Show InChI InChI=1S/C9H9N3/c1-7-2-4-8(5-3-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
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15 -44.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r|
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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16 -45.2n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17466
PNG
(1,2,3-triazole analogue, 22 | 5-(3-iodophenyl)-1H-...)
Show SMILES Ic1cccc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C8H6IN3/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,(H,10,11,12)
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16 -44.0n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17462
PNG
(1,2,3-triazole analogue, 18 | 5-(3-methylphenyl)-1...)
Show SMILES Cc1cccc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
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18 -43.8n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083760
PNG
(CHEMBL86991 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m1/s1
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20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r|
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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23 -43.2n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17465
PNG
(1,2,3-triazole analogue, 21 | N-benzyl-3-(1H-1,2,3...)
Show SMILES C(Nc1cccc(c1)-c1c[nH]nn1)c1ccccc1
Show InChI InChI=1S/C15H14N4/c1-2-5-12(6-3-1)10-16-14-8-4-7-13(9-14)15-11-17-19-18-15/h1-9,11,16H,10H2,(H,17,18,19)
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29 -42.6n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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30 -42.5n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17455
PNG
(1,2,3-triazole analogue, 11 | 5-(4-ethylphenyl)-1H...)
Show SMILES CCc1ccc(cc1)-c1c[nH]nn1
Show InChI InChI=1S/C10H11N3/c1-2-8-3-5-9(6-4-8)10-7-11-13-12-10/h3-7H,2H2,1H3,(H,11,12,13)
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30 -42.5n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126594
PNG
(3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...)
Show SMILES OC(=O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta5 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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41 -42.9n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17470
PNG
(1,2,3-triazole analogue, 26 | 2-(1H-1,2,3-triazol-...)
Show SMILES c1[nH]nnc1-c1ccccn1
Show InChI InChI=1S/C7H6N4/c1-2-4-8-6(3-1)7-5-9-11-10-7/h1-5H,(H,9,10,11)
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41 -41.7n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17476
PNG
(1,2,3-triazole analogue, 32 | 2-methyl-6-(1H-1,2,3...)
Show SMILES Cc1cccc(n1)-c1c[nH]nn1
Show InChI InChI=1S/C8H8N4/c1-6-3-2-4-7(10-6)8-5-9-12-11-8/h2-5H,1H3,(H,9,11,12)
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52 -41.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17449
PNG
(1,2,3-triazole analogue, 5 | 1H,4H-indeno[1,2-d][1...)
Show SMILES c1c2ccccc2c2n[nH][nH]c12
Show InChI InChI=1S/C9H7N3/c1-2-4-7-6(3-1)5-8-9(7)11-12-10-8/h1-5,10,12H
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52 -41.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17448
PNG
(1,2,3-triazole analogue, 4 | 5-phenyl-1H-1,2,3-tri...)
Show SMILES c1[nH]nnc1-c1ccccc1
Show InChI InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
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70 -40.4n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM17054
PNG
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)
Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
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95 -39.7n/an/an/an/an/a7.422



GlaxoSmithKline



Assay Description
In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ...


J Biol Chem 277: 46609-15 (2002)


Article DOI: 10.1074/jbc.M201233200
BindingDB Entry DOI: 10.7270/Q2D798PF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17452
PNG
(1,2,3-triazole analogue, 8 | 5-(2-methylphenyl)-1H...)
Show SMILES Cc1ccccc1-c1c[nH]nn1
Show InChI InChI=1S/C9H9N3/c1-7-4-2-3-5-8(7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
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112 -39.3n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17453
PNG
(1,2,3-triazole analogue, 9 | 5-(2-methoxyphenyl)-1...)
Show SMILES COc1ccccc1-c1c[nH]nn1
Show InChI InChI=1S/C9H9N3O/c1-13-9-5-3-2-4-7(9)8-6-10-12-11-8/h2-6H,1H3,(H,10,11,12)
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150 -38.6n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50126598
PNG
(3-Phenyl-4-{4-[3-(pyridin-2-ylamino)-propoxy]-phen...)
Show SMILES OC(=O)C[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)18-21(20-7-2-1-3-8-20)17-19-10-12-22(13-11-19)29-16-6-15-26-23-9-4-5-14-25-23/h1-5,7-14,21H,6,15-18H2,(H,25,26)(H,27,28)/t21-/m1/s1
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170n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for alphaV-beta3 vitronectin receptor


Bioorg Med Chem Lett 13: 1483-6 (2003)


BindingDB Entry DOI: 10.7270/Q2FN15K8
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17471
PNG
(1,2,3-triazole analogue, 27 | 3-(1H-1,2,3-triazol-...)
Show SMILES c1[nH]nnc1-c1cccnc1
Show InChI InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-5-9-11-10-7/h1-5H,(H,9,10,11)
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260 -37.2n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17464
PNG
(1,2,3-triazole analogue, 20 | 3-(1H-1,2,3-triazol-...)
Show SMILES Nc1cccc(c1)-c1c[nH]nn1
Show InChI InChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-5-10-12-11-8/h1-5H,9H2,(H,10,11,12)
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280 -37.0n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17450
PNG
(4-(4-methylphenyl)-1H-pyrazole | pyrazole analogue...)
Show SMILES Cc1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C10H10N2/c1-8-2-4-9(5-3-8)10-6-11-12-7-10/h2-7H,1H3,(H,11,12)
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PubMed
280 -37.0n/an/an/an/an/a7.522



GSK



Assay Description
MetAP2 activity was monitored by measuring the initial velocity of turnover of the artificial substrate Met-AMC. Assays were performed in 96-well mi...


J Med Chem 48: 5644-7 (2005)


Article DOI: 10.1021/jm050408c
BindingDB Entry DOI: 10.7270/Q26M3537
More data for this
Ligand-Target Pair
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