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Compile Data Set for Download or QSAR

Found 256 hits with Last Name = 'kluge' and Initial = 'a'   
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
Aminoacyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50097096
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C17H11BrClNO2/c1-9-6-12(19)7-13-14(17(21)22)8-15(20-16(9)13)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
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5.10n/an/an/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Aminoacyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50097096
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C17H11BrClNO2/c1-9-6-12(19)7-13-14(17(21)22)8-15(20-16(9)13)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
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15n/an/an/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106562
PNG
(US8586600, III-14)
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(NC(=O)CCl)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H20ClF3N6O2/c1-15-4-5-16(11-22(15)36-25-32-10-8-20(35-25)17-3-2-9-31-14-17)24(38)33-18-6-7-21(34-23(37)13-27)19(12-18)26(28,29)30/h2-12,14H,13H2,1H3,(H,33,38)(H,34,37)(H,32,35,36)
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n/an/a 0.730n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106560
PNG
(US8586600, II-55)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C30H28F3N7O2/c1-19-8-10-22(17-26(19)39-29-35-14-12-24(38-29)21-6-4-13-34-18-21)36-28(42)20-9-11-25(23(16-20)30(31,32)33)37-27(41)7-5-15-40(2)3/h4-14,16-18H,15H2,1-3H3,(H,36,42)(H,37,41)(H,35,38,39)/b7-5+
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n/an/a 1.40n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075067
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H31N3O8S2/c1-15(2)12-19(27)25(32)29-39(33,34)35-13-21-22(30)23(31)24(37-21)26-28-20(14-38-26)16-8-10-18(11-9-16)36-17-6-4-3-5-7-17/h3-11,14-15,19,21-24,30-31H,12-13,27H2,1-2H3,(H,29,32)/t19-,21+,22+,23+,24+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of E. coli Leucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075069
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccccc2)cs1
Show InChI InChI=1S/C22H31N3O7S2/c1-13(2)10-16(23)21(28)25-34(29,30)31-11-17-18(26)19(27)20(32-17)22-24-15(12-33-22)9-8-14-6-4-3-5-7-14/h3-7,12-13,16-20,26-27H,8-11,23H2,1-2H3,(H,25,28)/t16-,17+,18+,19+,20+/m0/s1
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n/an/a<2n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of E. coli Leucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106553
PNG
(US8586600, II-2)
Show SMILES Cc1ccc(NC(=O)c2ccc(NC(=O)C=C)c(c2)C(F)(F)F)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C27H21F3N6O2/c1-3-24(37)34-22-9-7-17(13-20(22)27(28,29)30)25(38)33-19-8-6-16(2)23(14-19)36-26-32-12-10-21(35-26)18-5-4-11-31-15-18/h3-15H,1H2,2H3,(H,33,38)(H,34,37)(H,32,35,36)
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n/an/a 2.20n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM59229
PNG
(Pyrazolopyrimidone analog, RGB-286331)
Show SMILES COc1ccc(Cc2nc3n(nc(C(C)C)c3c(=O)[nH]2)-c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C22H20Cl2N4O2/c1-12(2)19-18-21(28(27-19)20-15(23)5-4-6-16(20)24)25-17(26-22(18)29)11-13-7-9-14(30-3)10-8-13/h4-10,12H,11H2,1-3H3,(H,25,26,29)
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n/an/a 4n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50128465
PNG
((S)-2-{[1-((R)-2-Amino-3-mercapto-propionyl)-4-phe...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)C1(CCN(CC1)C(=O)[C@@H](N)CS)c1ccccc1
Show InChI InChI=1S/C22H33N3O4S/c1-15(2)13-18(20(27)29-3)24-21(28)22(16-7-5-4-6-8-16)9-11-25(12-10-22)19(26)17(23)14-30/h4-8,15,17-18,30H,9-14,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



GPC Biotech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 1935-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00320-2
BindingDB Entry DOI: 10.7270/Q2SN08CJ
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50128463
PNG
((S)-2-{[1-((R)-2-Amino-3-mercapto-propionyl)-4-phe...)
Show SMILES CC(C)C[C@H](NC(=O)C1(CCN(CC1)C(=O)[C@@H](N)CS)c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1
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n/an/a<5n/an/an/an/an/an/a



GPC Biotech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 1935-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00320-2
BindingDB Entry DOI: 10.7270/Q2SN08CJ
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097096
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C17H11BrClNO2/c1-9-6-12(19)7-13-14(17(21)22)8-15(20-16(9)13)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106561
PNG
(US8586600, III-6)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc1C(F)(F)F
Show InChI InChI=1S/C30H28F3N7O2/c1-19-8-9-20(16-26(19)39-29-35-14-12-24(38-29)21-6-4-13-34-18-21)28(42)36-22-10-11-25(23(17-22)30(31,32)33)37-27(41)7-5-15-40(2)3/h4-14,16-18H,15H2,1-3H3,(H,36,42)(H,37,41)(H,35,38,39)/b7-5+
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n/an/a 5.90n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075055
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccc(Oc3ccccc3)cc2)cs1
Show InChI InChI=1S/C28H35N3O8S2/c1-17(2)14-22(29)27(34)31-41(35,36)37-15-23-24(32)25(33)26(39-23)28-30-19(16-40-28)11-8-18-9-12-21(13-10-18)38-20-6-4-3-5-7-20/h3-7,9-10,12-13,16-17,22-26,32-33H,8,11,14-15,29H2,1-2H3,(H,31,34)/t22-,23+,24+,25+,26+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of human isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM59228
PNG
(Pyrazolopyrimidone analog, RGB-285940)
Show SMILES COc1ccc(Cc2nc3n(nc(C(C)C)c3c(=O)[nH]2)-c2c(Cl)cc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C22H19Cl3N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-4-6-14(31-3)7-5-12/h4-7,9-11H,8H2,1-3H3,(H,26,27,30)
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n/an/a 7n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106565
PNG
(US8586600, II-45)
Show SMILES Cc1ccc(NC(=O)c2ccc3CN(CCc3c2)C(=O)C=C)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C29H26N6O2/c1-3-27(36)35-14-11-20-15-21(7-8-23(20)18-35)28(37)32-24-9-6-19(2)26(16-24)34-29-31-13-10-25(33-29)22-5-4-12-30-17-22/h3-10,12-13,15-17H,1,11,14,18H2,2H3,(H,32,37)(H,31,33,34)
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n/an/a 7.90n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 9n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM59230
PNG
(Pyrazolopyrimidone analog, RGB-285960)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCN4CCOCC4)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C27H29Cl2N5O3/c1-17(2)24-23-26(34(32-24)25-20(28)4-3-5-21(25)29)30-22(31-27(23)35)16-18-6-8-19(9-7-18)37-15-12-33-10-13-36-14-11-33/h3-9,17H,10-16H2,1-2H3,(H,30,31,35)
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n/an/a 9n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 10n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50128464
PNG
((S)-2-((S)-2-{[1-((R)-2-Amino-3-mercapto-propionyl...)
Show SMILES CC(C)C[C@H](NC(=O)C1(CCN(CC1)C(=O)[C@@H](N)CS)c1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C24H36N4O5S/c1-15(2)13-19(20(29)26-16(3)22(31)32)27-23(33)24(17-7-5-4-6-8-17)9-11-28(12-10-24)21(30)18(25)14-34/h4-8,15-16,18-19,34H,9-14,25H2,1-3H3,(H,26,29)(H,27,33)(H,31,32)/t16-,18-,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GPC Biotech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 1935-7 (2003)


Article DOI: 10.1016/s0960-894x(03)00320-2
BindingDB Entry DOI: 10.7270/Q2SN08CJ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106568
PNG
(US8586600, II-8)
Show SMILES Cc1ccc(NC(=O)c2ccc(CN3C(=O)C=CC3=O)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C28H22N6O3/c1-18-4-9-22(15-24(18)33-28-30-14-12-23(32-28)21-3-2-13-29-16-21)31-27(37)20-7-5-19(6-8-20)17-34-25(35)10-11-26(34)36/h2-16H,17H2,1H3,(H,31,37)(H,30,32,33)
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n/an/a 10.7n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075058
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1cccc(OC)c1
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-6-5-7-13(8-12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of human isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 15n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106558
PNG
(US8586600, II-53)
Show SMILES Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C25H21ClN6O2/c1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)
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n/an/a 16.4n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106564
PNG
(US8586600, II-23)
Show SMILES Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)C=C)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C25H22N6O3S/c1-3-35(33,34)31-20-10-7-18(8-11-20)24(32)28-21-9-6-17(2)23(15-21)30-25-27-14-12-22(29-25)19-5-4-13-26-16-19/h3-16,31H,1H2,2H3,(H,28,32)(H,27,29,30)
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n/an/a 18.8n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097082
PNG
(2-(4-Bromo-phenyl)-6-iodo-quinoline-4-carboxylic a...)
Show SMILES OC(=O)c1cc(nc2ccc(I)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C16H9BrINO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
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n/an/a 19n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097095
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(=O)OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H15BrCl3NO2/c1-13-8-17(26)10-18-19(24(30)31-12-14-2-7-20(27)21(28)9-14)11-22(29-23(13)18)15-3-5-16(25)6-4-15/h2-11H,12H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075061
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc2cc(OC)ccc2c1
Show InChI InChI=1S/C25H31N3O8S2/c1-4-13(2)20(26)24(31)28-38(32,33)35-11-19-21(29)22(30)23(36-19)25-27-18(12-37-25)16-6-5-15-10-17(34-3)8-7-14(15)9-16/h5-10,12-13,19-23,29-30H,4,11,26H2,1-3H3,(H,28,31)/t13?,19-,20+,21-,22-,23-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of E. coli isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM59235
PNG
(PEGylated derivative, RGB-286276)
Show SMILES COCCOCCOCCOc1ccc(Cc2nc3n(nc(C(C)C)c3c(=O)[nH]2)-c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C28H32Cl2N4O5/c1-18(2)25-24-27(34(33-25)26-21(29)5-4-6-22(26)30)31-23(32-28(24)35)17-19-7-9-20(10-8-19)39-16-15-38-14-13-37-12-11-36-3/h4-10,18H,11-17H2,1-3H3,(H,31,32,35)
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n/an/a 22n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
In vitro kinase activity of PEGylated pyrazolopyrimidone CDK inhibitor or a 5 PEG-amine was coupled to ReactiGel agarose beads (Pierce, No. 20259).


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097106
PNG
(2-(4-Bromo-phenyl)-8-chloro-6-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)c2nc(cc(C(O)=O)c2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C17H11BrClNO2/c1-9-6-12-13(17(21)22)8-15(20-16(12)14(19)7-9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
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n/an/a 25n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097105
PNG
(6-Bromo-2-(4-bromo-phenyl)-quinoline-4-carboxylic ...)
Show SMILES OC(=O)c1cc(nc2ccc(Br)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C16H9Br2NO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
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n/an/a 25n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097090
PNG
(2-(4-Bromo-phenyl)-6-chloro-quinoline-4-carboxylic...)
Show SMILES OC(=O)c1cc(nc2ccc(Cl)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C16H9BrClNO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
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n/an/a 26n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM106563
PNG
(US8586600, II-6)
Show SMILES Cc1ccc(NC(=O)c2ccc(CNC(=O)C=C)cc2)cc1Nc1nccc(n1)-c1cccnc1
Show InChI InChI=1S/C27H24N6O2/c1-3-25(34)30-16-19-7-9-20(10-8-19)26(35)31-22-11-6-18(2)24(15-22)33-27-29-14-12-23(32-27)21-5-4-13-28-17-21/h3-15,17H,1,16H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
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n/an/a 29.8n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of PDGFR in a manner substantially similar to the method described in Roberts, et al., “Antiangiogen...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075056
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccccc2)cs1
Show InChI InChI=1S/C22H31N3O7S2/c1-3-13(2)17(23)21(28)25-34(29,30)31-11-16-18(26)19(27)20(32-16)22-24-15(12-33-22)10-9-14-7-5-4-6-8-14/h4-8,12-13,16-20,26-27H,3,9-11,23H2,1-2H3,(H,25,28)/t13?,16-,17+,18-,19-,20-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of E. coli isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097086
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(=O)Oc1nnn[nH]1
Show InChI InChI=1S/C18H11BrClN5O2/c1-9-6-12(20)7-13-14(17(26)27-18-22-24-25-23-18)8-15(21-16(9)13)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23,24,25)
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n/an/a 30n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075059
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccccc1OC
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-13(10-33-21)12-7-5-6-8-14(12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of E. coli isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM59235
PNG
(PEGylated derivative, RGB-286276)
Show SMILES COCCOCCOCCOc1ccc(Cc2nc3n(nc(C(C)C)c3c(=O)[nH]2)-c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C28H32Cl2N4O5/c1-18(2)25-24-27(34(33-25)26-21(29)5-4-6-22(26)30)31-23(32-28(24)35)17-19-7-9-20(10-8-19)39-16-15-38-14-13-37-12-11-36-3/h4-10,18H,11-17H2,1-3H3,(H,31,32,35)
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n/an/a 34n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of HCT116 cell proliferation with compounds using calcein AM Assay.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075058
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1cccc(OC)c1
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-6-5-7-13(8-12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of human isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50075056
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(CCc2ccccc2)cs1
Show InChI InChI=1S/C22H31N3O7S2/c1-3-13(2)17(23)21(28)25-34(29,30)31-11-16-18(26)19(27)20(32-16)22-24-15(12-33-22)10-9-14-7-5-4-6-8-14/h4-8,12-13,16-20,26-27H,3,9-11,23H2,1-2H3,(H,25,28)/t13?,16-,17+,18-,19-,20-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM59229
PNG
(Pyrazolopyrimidone analog, RGB-286331)
Show SMILES COc1ccc(Cc2nc3n(nc(C(C)C)c3c(=O)[nH]2)-c2c(Cl)cccc2Cl)cc1
Show InChI InChI=1S/C22H20Cl2N4O2/c1-12(2)19-18-21(28(27-19)20-15(23)5-4-6-16(20)24)25-17(26-22(18)29)11-13-7-9-14(30-3)10-8-13/h4-10,12H,11H2,1-3H3,(H,25,26,29)
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n/an/a 43n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50075070
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H31N3O8S2/c1-3-15(2)21(27)25(32)29-39(33,34)35-13-20-22(30)23(31)24(37-20)26-28-19(14-38-26)16-9-11-18(12-10-16)36-17-7-5-4-6-8-17/h4-12,14-15,20-24,30-31H,3,13,27H2,1-2H3,(H,29,32)/t15?,20-,21+,22-,23-,24-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of human Leucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 48n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50075058
PNG
(((S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1cccc(OC)c1
Show InChI InChI=1S/C21H29N3O8S2/c1-4-11(2)16(22)20(27)24-34(28,29)31-9-15-17(25)18(26)19(32-15)21-23-14(10-33-21)12-6-5-7-13(8-12)30-3/h5-8,10-11,15-19,25-26H,4,9,22H2,1-3H3,(H,24,27)/t11?,15-,16+,17-,18-,19-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus isoleucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 51n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of HCT116 cell proliferation after 72hr of incubation with compounds was determined by SRB Assay.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097113
PNG
(2-(4-Bromo-phenyl)-6-trifluoromethoxy-quinoline-4-...)
Show SMILES OC(=O)c1cc(nc2ccc(OC(F)(F)F)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C17H9BrF3NO3/c18-10-3-1-9(2-4-10)15-8-13(16(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-15/h1-8H,(H,23,24)
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n/an/a 53n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50075067
PNG
(((S)-2-Amino-4-methyl-pentanoyl)-sulfamic acid (2R...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc(cs1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H31N3O8S2/c1-15(2)12-19(27)25(32)29-39(33,34)35-13-21-22(30)23(31)24(37-21)26-28-20(14-38-26)16-8-10-18(11-9-16)36-17-6-4-3-5-7-17/h3-11,14-15,19,21-24,30-31H,12-13,27H2,1-2H3,(H,29,32)/t19-,21+,22+,23+,24+/m0/s1
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n/an/a>54n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound tested for the inhibition of S. aureus Leucyl-tRNA synthetase


Bioorg Med Chem Lett 9: 375-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00738-0
BindingDB Entry DOI: 10.7270/Q2M32TX1
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM59230
PNG
(Pyrazolopyrimidone analog, RGB-285960)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCN4CCOCC4)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C27H29Cl2N5O3/c1-17(2)24-23-26(34(32-24)25-20(28)4-3-5-21(25)29)30-22(31-27(23)35)16-18-6-8-19(9-7-18)37-15-12-33-10-13-36-14-11-33/h3-9,17H,10-16H2,1-2H3,(H,30,31,35)
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n/an/a 64n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of HCT116 cell proliferation after 72hr of incubation with compounds was determined by SRB Assay.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Prolyl-tRNA synthetase


(Candida albicans)
BDBM50097102
PNG
(2-(4-Bromo-phenyl)-6-chloro-8-methyl-quinoline-4-c...)
Show SMILES Cc1cc(Cl)cc2c(cc(nc12)-c1ccc(Br)cc1)C(=O)OCc1ccco1
Show InChI InChI=1S/C22H15BrClNO3/c1-13-9-16(24)10-18-19(22(26)28-12-17-3-2-8-27-17)11-20(25-21(13)18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3
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n/an/a 70n/an/an/an/an/an/a



Cubist Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Aminoacylation activity against Candida albicans prolyl-tRNA synthetase


Bioorg Med Chem Lett 11: 541-4 (2001)


Article DOI: 10.1016/s0960-894x(00)00697-1
BindingDB Entry DOI: 10.7270/Q2Q23ZH8
More data for this
Ligand-Target Pair
CDK-activating kinase assembly factor MAT1 (CDK7/H/MAT1)


(Homo sapiens (Human))
BDBM59227
PNG
(Pyrazolopyrimidone analog, RGB-286147)
Show SMILES CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
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n/an/a 71n/an/an/an/an/an/a



GPC Biotech, Inc.



Assay Description
Inhibition of in vitro kinase activity of purified CDKs.


Chem Biol 12: 1103-15 (2005)


Article DOI: 10.1016/j.chembiol.2005.08.008
BindingDB Entry DOI: 10.7270/Q28W3BR6
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM106562
PNG
(US8586600, III-14)
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(NC(=O)CCl)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H20ClF3N6O2/c1-15-4-5-16(11-22(15)36-25-32-10-8-20(35-25)17-3-2-9-31-14-17)24(38)33-18-6-7-21(34-23(37)13-27)19(12-18)26(28,29)30/h2-12,14H,13H2,1H3,(H,33,38)(H,34,37)(H,32,35,36)
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n/an/a 72n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM106562
PNG
(US8586600, III-14)
Show SMILES Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)C(=O)Nc1ccc(NC(=O)CCl)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H20ClF3N6O2/c1-15-4-5-16(11-22(15)36-25-32-10-8-20(35-25)17-3-2-9-31-14-17)24(38)33-18-6-7-21(34-23(37)13-27)19(12-18)26(28,29)30/h2-12,14H,13H2,1H3,(H,33,38)(H,34,37)(H,32,35,36)
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n/an/a 72.4n/an/an/an/an/an/a



Celgene Avilomics Research, Inc.

US Patent


Assay Description
Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/...


US Patent US8586600 (2013)


BindingDB Entry DOI: 10.7270/Q2M61HWH
More data for this
Ligand-Target Pair
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