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Compile Data Set for Download or QSAR

Found 80 hits from Australian National University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093004
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OC
Show InChI InChI=1S/C20H33N5O8S/c1-5-10(2)16(21)18(29)24-34(31,32)9-15(27)23-20(19(30)33-4)13-8-25(3)7-12(17(22)28)11(13)6-14(20)26/h7,10-11,13-14,16,26H,5-6,8-9,21H2,1-4H3,(H2,22,28)(H,23,27)(H,24,29)/t10-,11-,13+,14-,16-,20+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093002
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Valyl-tRNA synthetase 2


(Homo sapiens (Human))
BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093004
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OC
Show InChI InChI=1S/C20H33N5O8S/c1-5-10(2)16(21)18(29)24-34(31,32)9-15(27)23-20(19(30)33-4)13-8-25(3)7-12(17(22)28)11(13)6-14(20)26/h7,10-11,13-14,16,26H,5-6,8-9,21H2,1-4H3,(H2,22,28)(H,23,27)(H,24,29)/t10-,11-,13+,14-,16-,20+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093002
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H37N5O8S/c1-4-15(2)22(27)24(35)30-40(37,38)14-21(33)29-26(25(36)39-13-16-8-6-5-7-9-16)19-12-31(3)11-18(23(28)34)17(19)10-20(26)32/h5-9,11,15,17,19-20,22,32H,4,10,12-14,27H2,1-3H3,(H2,28,34)(H,29,33)(H,30,35)/t15-,17-,19+,20-,22-,26+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Valyl-tRNA synthetase 2


(Homo sapiens (Human))
BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Valyl-tRNA synthetase 2


(Homo sapiens (Human))
BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against VRS (valyl tRNA synthetase) from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473762
PNG
(CHEMBL90904)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C26H24O7/c1-28-17-8-6-15(7-9-17)25-23(19-11-10-18(29-2)14-20(19)33-25)24(27)16-12-21(30-3)26(32-5)22(13-16)31-4/h6-14H,1-5H3
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n/an/a 410n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093006
PNG
((4aR,6S,7R,7aS)-6-((2S,3S)-2-Benzyloxycarbonylamin...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)OC
Show InChI InChI=1S/C42H56N6O13S/c1-7-25(3)34(44-40(54)59-22-27-15-11-9-12-16-27)37(51)47-62(56,57)24-33(49)46-42(39(53)58-6)31-21-48(5)20-30(36(43)50)29(31)19-32(42)61-38(52)35(26(4)8-2)45-41(55)60-23-28-17-13-10-14-18-28/h9-18,20,25-26,29,31-32,34-35H,7-8,19,21-24H2,1-6H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,49)(H,47,51)/t25-,26-,29-,31+,32-,34-,35-,42+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093005
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-9(2)4-13(20)17(28)23-33(31,32)8-15(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-14(19)25/h6,9-10,12-14,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t10-,12+,13-,14-,19+/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103820
PNG
(CHEMBL309058 | [2-(3-Hydroxy-4-methoxy-phenyl)-thi...)
Show SMILES COc1ccc(cc1O)-c1sccc1C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H20O6S/c1-24-16-6-5-12(9-15(16)22)21-14(7-8-28-21)19(23)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,22H,1-4H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473763
PNG
(CHEMBL409088)
Show SMILES COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(oc2c1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C26H24O8/c1-29-16-7-8-17-20(13-16)34-25(14-6-9-19(30-2)18(27)10-14)23(17)24(28)15-11-21(31-3)26(33-5)22(12-15)32-4/h6-13,27H,1-5H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50093003
PNG
((4aR,6S,7R,7aS)-7-[2-((2S,3S)-2-Amino-3-methyl-pen...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473764
PNG
(CHEMBL89341)
Show SMILES COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c([nH]c2c1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C26H25NO7/c1-30-16-7-8-17-18(13-16)27-24(14-6-9-20(31-2)19(28)10-14)23(17)25(29)15-11-21(32-3)26(34-5)22(12-15)33-4/h6-13,27-28H,1-5H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401749
PNG
(CHEMBL2207130)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C52H73N11O15S2/c1-5-28(4)43-50(75)56-33(17-18-40(54)65)45(70)58-36(23-41(55)66)47(72)61-38(26-80-79-25-32(53)44(69)57-35(48(73)62-43)21-30-13-15-31(64)16-14-30)51(76)63-19-9-12-39(63)49(74)59-34(20-27(2)3)46(71)60-37(52(77)78-24-42(67)68)22-29-10-7-6-8-11-29/h6-8,10-11,13-16,27-28,32-39,43,64H,5,9,12,17-26,53H2,1-4H3,(H2,54,65)(H2,55,66)(H,56,75)(H,57,69)(H,58,70)(H,59,74)(H,60,71)(H,61,72)(H,62,73)(H,67,68)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,43-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 2.10E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 2.10E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50093001
PNG
((4aR,6S,7R,7aS)-7-[2-((S)-2-Amino-3-methyl-butyryl...)
Show SMILES CC(C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C18H29N5O8S/c1-8(2)14(19)16(27)22-32(30,31)7-13(25)21-18(17(28)29)11-6-23(3)5-10(15(20)26)9(11)4-12(18)24/h5,8-9,11-12,14,24H,4,6-7,19H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)(H,28,29)/t9-,11+,12-,14-,18+/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Leucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473768
PNG
(CHEMBL314534)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)ccc2c1Cc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C26H26O6/c1-27-18-8-6-17(7-9-18)25-21(20-11-10-19(28-2)15-22(20)32-25)12-16-13-23(29-3)26(31-5)24(14-16)30-4/h6-11,13-15H,12H2,1-5H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401751
PNG
(CHEMBL2207128)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C19H26N2O6/c1-12(2)9-15(20-13(3)22)18(25)21-16(19(26)27-11-17(23)24)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093008
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-[...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H30N4O8S/c1-4-10(2)5-15(25)22-32(30,31)9-16(26)21-19(18(28)29)13-8-23(3)7-12(17(20)27)11(13)6-14(19)24/h7,10-11,13-14,24H,4-6,8-9H2,1-3H3,(H2,20,27)(H,21,26)(H,22,25)(H,28,29)/t10-,11-,13+,14-,19+/m0/s1
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n/an/a 3.27E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50103821
PNG
(CHEMBL310038 | [2-(3-Hydroxy-4-methoxy-phenyl)-6-m...)
Show SMILES COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(sc2c1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C26H24O7S/c1-29-16-7-8-17-22(13-16)34-26(14-6-9-19(30-2)18(27)10-14)23(17)24(28)15-11-20(31-3)25(33-5)21(12-15)32-4/h6-13,27H,1-5H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103821
PNG
(CHEMBL310038 | [2-(3-Hydroxy-4-methoxy-phenyl)-6-m...)
Show SMILES COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(sc2c1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C26H24O7S/c1-29-16-7-8-17-22(13-16)34-26(14-6-9-19(30-2)18(27)10-14)23(17)24(28)15-11-20(31-3)25(33-5)21(12-15)32-4/h6-13,27H,1-5H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103822
PNG
(2-Methoxy-5-[3-(3,4,5-trimethoxy-phenyl)-4,5-dihyd...)
Show SMILES COc1ccc(cc1O)C1=C(CCS1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O5S/c1-22-16-6-5-12(9-15(16)21)20-14(7-8-26-20)13-10-17(23-2)19(25-4)18(11-13)24-3/h5-6,9-11,21H,7-8H2,1-4H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473769
PNG
(CHEMBL327414)
Show SMILES COc1ccc2c(c([nH]c2c1)-c1ccc(OC)c(O)c1)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H25NO6/c1-28-16-7-8-17-18(13-16)26-24(14-6-9-20(29-2)19(27)10-14)23(17)15-11-21(30-3)25(32-5)22(12-15)31-4/h6-13,26-27H,1-5H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401752
PNG
(CHEMBL2207127)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C13H15NO5/c1-9(15)14-11(13(18)19-8-12(16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,16,17)/t11-/s2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401750
PNG
(CHEMBL2207129)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C24H33N3O7/c1-15(2)12-18(25-23(32)20-10-7-11-27(20)16(3)28)22(31)26-19(24(33)34-14-21(29)30)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t18-,19-,20-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103819
PNG
(5-{Hydroxy-[6-methoxy-2-(3,4,5-trimethoxy-phenyl)-...)
Show SMILES COc1ccc2c(C(O)c3ccc(OC)c(O)c3)c(sc2c1)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C26H26O7S/c1-29-16-7-8-17-22(13-16)34-26(15-11-20(31-3)25(33-5)21(12-15)32-4)23(17)24(28)14-6-9-19(30-2)18(27)10-14/h6-13,24,27-28H,1-5H3
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n/an/a 6.10E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093007
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-2-methyl-6-((S)-3-meth...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)C[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C25H40N4O9S/c1-6-14(3)8-20(30)28-39(36,37)13-21(31)27-25(24(34)35)18-12-29(5)11-17(23(26)33)16(18)10-19(25)38-22(32)9-15(4)7-2/h11,14-16,18-19H,6-10,12-13H2,1-5H3,(H2,26,33)(H,27,31)(H,28,30)(H,34,35)/t14-,15-,16-,18+,19-,25+/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473766
PNG
(CHEMBL90441)
Show SMILES COc1ccc2c(C(O)c3cc(OC)c(OC)c(OC)c3)c(oc2c1)-c1ccc(OC)c(O)c1
Show InChI InChI=1S/C26H26O8/c1-29-16-7-8-17-20(13-16)34-25(14-6-9-19(30-2)18(27)10-14)23(17)24(28)15-11-21(31-3)26(33-5)22(12-15)32-4/h6-13,24,27-28H,1-5H3
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n/an/a 8.80E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103824
PNG
(5-{Hydroxy-[2-(3,4,5-trimethoxy-phenyl)-thiophen-3...)
Show SMILES COc1ccc(cc1O)C(O)c1ccsc1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C21H22O6S/c1-24-16-6-5-12(9-15(16)22)19(23)14-7-8-28-21(14)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,19,22-23H,1-4H3
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n/an/a 8.80E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401751
PNG
(CHEMBL2207128)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C19H26N2O6/c1-12(2)9-15(20-13(3)22)18(25)21-16(19(26)27-11-17(23)24)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/s2
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n/an/a 9.00E+3n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401752
PNG
(CHEMBL2207127)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C13H15NO5/c1-9(15)14-11(13(18)19-8-12(16)17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,16,17)/t11-/s2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401756
PNG
(CHEMBL2207143)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(O)=O
Show InChI InChI=1/C45H67N11O15S2/c1-5-23(4)37-44(69)50-27(12-13-33(47)58)40(65)52-30(17-34(48)59)41(66)54-31(21-73-72-20-26(46)38(63)51-29(42(67)55-37)16-24-8-10-25(57)11-9-24)45(70)56-14-6-7-32(56)43(68)53-28(15-22(2)3)39(64)49-18-36(62)71-19-35(60)61/h8-11,22-23,26-32,37,57H,5-7,12-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,64)(H,50,69)(H,51,63)(H,52,65)(H,53,68)(H,54,66)(H,55,67)(H,60,61)/t23-,26-,27-,28-,29-,30-,31-,32-,37-/s2
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n/an/a 1.20E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Staphylococcus aureus)
BDBM50093007
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-2-methyl-6-((S)-3-meth...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)OC(=O)C[C@@H](C)CC)C(O)=O
Show InChI InChI=1S/C25H40N4O9S/c1-6-14(3)8-20(30)28-39(36,37)13-21(31)27-25(24(34)35)18-12-29(5)11-17(23(26)33)16(18)10-19(25)38-22(32)9-15(4)7-2/h11,14-16,18-19H,6-10,12-13H2,1-5H3,(H2,26,33)(H,27,31)(H,28,30)(H,34,35)/t14-,15-,16-,18+,19-,25+/m0/s1
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n/an/a 1.46E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from staphylococcus aureus WCUH29


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50093008
PNG
((4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-[...)
Show SMILES CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O
Show InChI InChI=1S/C19H30N4O8S/c1-4-10(2)5-15(25)22-32(30,31)9-16(26)21-19(18(28)29)13-8-23(3)7-12(17(20)27)11(13)6-14(19)24/h7,10-11,13-14,24H,4-6,8-9H2,1-3H3,(H2,20,27)(H,21,26)(H,22,25)(H,28,29)/t10-,11-,13+,14-,19+/m0/s1
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n/an/a 2.23E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver


Bioorg Med Chem Lett 10: 2263-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00456-x
BindingDB Entry DOI: 10.7270/Q2PN94W3
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401749
PNG
(CHEMBL2207130)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C52H73N11O15S2/c1-5-28(4)43-50(75)56-33(17-18-40(54)65)45(70)58-36(23-41(55)66)47(72)61-38(26-80-79-25-32(53)44(69)57-35(48(73)62-43)21-30-13-15-31(64)16-14-30)51(76)63-19-9-12-39(63)49(74)59-34(20-27(2)3)46(71)60-37(52(77)78-24-42(67)68)22-29-10-7-6-8-11-29/h6-8,10-11,13-16,27-28,32-39,43,64H,5,9,12,17-26,53H2,1-4H3,(H2,54,65)(H2,55,66)(H,56,75)(H,57,69)(H,58,70)(H,59,74)(H,60,71)(H,61,72)(H,62,73)(H,67,68)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,43-/s2
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n/an/a 2.30E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Chloroquine resistance transporter


(Plasmodium falciparum)
BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of chloroquine-resistant Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocytes plasma membrane assessed as reduction of [3H]-c...


ACS Med Chem Lett 5: 576-81 (2014)


Article DOI: 10.1021/ml5000228
BindingDB Entry DOI: 10.7270/Q22V2HPS
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Homo sapiens (Human))
BDBM50401750
PNG
(CHEMBL2207129)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
Show InChI InChI=1/C24H33N3O7/c1-15(2)12-18(25-23(32)20-10-7-11-27(20)16(3)28)22(31)26-19(24(33)34-14-21(29)30)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t18-,19-,20-/s2
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n/an/a 3.80E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis


Bioorg Med Chem Lett 22: 7015-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.004
BindingDB Entry DOI: 10.7270/Q2VT1T73
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50103823
PNG
((6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-y...)
Show SMILES COc1ccc(cc1)-c1sc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C26H24O6S/c1-28-17-8-6-15(7-9-17)26-23(19-11-10-18(29-2)14-22(19)33-26)24(27)16-12-20(30-3)25(32-5)21(13-16)31-4/h6-14H,1-5H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473765
PNG
(CHEMBL90926)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)ccc2c1C(O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C26H26O7/c1-28-17-8-6-15(7-9-17)25-23(19-11-10-18(29-2)14-20(19)33-25)24(27)16-12-21(30-3)26(32-5)22(13-16)31-4/h6-14,24,27H,1-5H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50103825
PNG
((3-Hydroxy-4-methoxy-phenyl)-[2-(3,4,5-trimethoxy-...)
Show SMILES COc1ccc(cc1O)C(=O)c1ccsc1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H20O6S/c1-24-16-6-5-12(9-15(16)22)19(23)14-7-8-28-21(14)13-10-17(25-2)20(27-4)18(11-13)26-3/h5-11,22H,1-4H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of tubulin polymerization


Bioorg Med Chem Lett 11: 2341-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00436-x
BindingDB Entry DOI: 10.7270/Q2WH2P8G
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473767
PNG
(CHEMBL327181)
Show SMILES COc1ccc(cc1)-c1oc2cc(OC)ccc2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H24O6/c1-26-17-8-6-15(7-9-17)24-23(19-11-10-18(27-2)14-20(19)31-24)16-12-21(28-3)25(30-5)22(13-16)29-4/h6-14H,1-5H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50473761
PNG
(CHEMBL89039)
Show SMILES COc1ccc(cc1)-c1[nH]c2cc(OC)ccc2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C25H25NO5/c1-27-17-8-6-15(7-9-17)24-23(19-11-10-18(28-2)14-20(19)26-24)16-12-21(29-3)25(31-5)22(13-16)30-4/h6-14,26H,1-5H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 degrees Centigrade


J Med Chem 45: 2670-3 (2002)

More data for this
Ligand-Target Pair
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