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Compile Data Set for Download or QSAR

Found 132 hits with Last Name = 'harada' and Initial = 'n'   
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
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441236
PNG
(CHEMBL2431341)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C31H40IN5O13S/c32-18-7-5-6-17(14-18)26(42)33-12-3-1-9-23(38)34-19(28(44)45)8-2-4-13-37-24(39)15-22(27(37)43)51-16-21(30(48)49)36-31(50)35-20(29(46)47)10-11-25(40)41/h5-7,14,19-22H,1-4,8-13,15-16H2,(H,33,42)(H,34,38)(H,40,41)(H,44,45)(H,46,47)(H,48,49)(H2,35,36,50)/t19-,20-,21-,22?/s2
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2.10n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441235
PNG
(CHEMBL2431330)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C26H31IN4O12S/c27-14-5-3-4-13(10-14)21(35)28-15(23(37)38)6-1-2-9-31-19(32)11-18(22(31)36)44-12-17(25(41)42)30-26(43)29-16(24(39)40)7-8-20(33)34/h3-5,10,15-18H,1-2,6-9,11-12H2,(H,28,35)(H,33,34)(H,37,38)(H,39,40)(H,41,42)(H2,29,30,43)/t15-,16-,17-,18?/s2
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2.80n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441237
PNG
(CHEMBL2431340)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C30H38IN5O13S/c31-17-6-3-5-16(13-17)25(41)32-11-4-8-22(37)33-18(27(43)44)7-1-2-12-36-23(38)14-21(26(36)42)50-15-20(29(47)48)35-30(49)34-19(28(45)46)9-10-24(39)40/h3,5-6,13,18-21H,1-2,4,7-12,14-15H2,(H,32,41)(H,33,37)(H,39,40)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)/t18-,19-,20-,21?/s2
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3n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441241
PNG
(CHEMBL2431333 | CHEMBL2431336)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C28H34IN5O13S/c29-15-5-3-4-14(10-15)23(39)30-12-20(35)31-16(25(41)42)6-1-2-9-34-21(36)11-19(24(34)40)48-13-18(27(45)46)33-28(47)32-17(26(43)44)7-8-22(37)38/h3-5,10,16-19H,1-2,6-9,11-13H2,(H,30,39)(H,31,35)(H,37,38)(H,41,42)(H,43,44)(H,45,46)(H2,32,33,47)/t16-,17-,18-,19?/s2
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5n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441238
PNG
(CHEMBL2431339)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CCNC(=O)c2cccc(I)c2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C29H36IN5O13S/c30-16-5-3-4-15(12-16)24(40)31-10-9-21(36)32-17(26(42)43)6-1-2-11-35-22(37)13-20(25(35)41)49-14-19(28(46)47)34-29(48)33-18(27(44)45)7-8-23(38)39/h3-5,12,17-20H,1-2,6-11,13-14H2,(H,31,40)(H,32,36)(H,38,39)(H,42,43)(H,44,45)(H,46,47)(H2,33,34,48)/t17-,18-,19-,20?/s2
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6.30n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441239
PNG
(CHEMBL2431338)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C27H34IN5O11S/c28-16-6-4-5-15(11-16)23(38)30-13-20(34)29-9-2-1-3-10-33-21(35)12-19(24(33)39)45-14-18(26(42)43)32-27(44)31-17(25(40)41)7-8-22(36)37/h4-6,11,17-19H,1-3,7-10,12-14H2,(H,29,34)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H2,31,32,44)/t17-,18-,19?/s2
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7.90n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441240
PNG
(CHEMBL2431337)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(O)=O)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1/C28H35N5O13S/c34-20(13-29-23(38)15-6-2-1-3-7-15)30-16(25(40)41)8-4-5-11-33-21(35)12-19(24(33)39)47-14-18(27(44)45)32-28(46)31-17(26(42)43)9-10-22(36)37/h1-3,6-7,16-19H,4-5,8-14H2,(H,29,38)(H,30,34)(H,36,37)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,46)/t16-,17-,18-,19?/s2
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8.10n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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31n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441234
PNG
(CHEMBL2431331)
Show SMILES CN1C(=O)CC(SC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C1=O
Show InChI InChI=1/C14H19N3O9S/c1-17-9(18)4-8(11(17)21)27-5-7(13(24)25)16-14(26)15-6(12(22)23)2-3-10(19)20/h6-8H,2-5H2,1H3,(H,19,20)(H,22,23)(H,24,25)(H2,15,16,26)/t6-,7-,8?/s2
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62n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50441233
PNG
(CHEMBL2431332)
Show SMILES CNCC(=O)N[C@@H](CCCCN1C(=O)CC(SC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C1=O)C(O)=O
Show InChI InChI=1/C22H33N5O12S/c1-23-9-15(28)24-11(19(33)34)4-2-3-7-27-16(29)8-14(18(27)32)40-10-13(21(37)38)26-22(39)25-12(20(35)36)5-6-17(30)31/h11-14,23H,2-10H2,1H3,(H,24,28)(H,30,31)(H,33,34)(H,35,36)(H,37,38)(H2,25,26,39)/t11-,12-,13-,14?/s2
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95n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50102256
PNG
(2-[3-(1-Carboxy-2-mercapto-ethyl)-ureido]-pentaned...)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CS)C(O)=O)C(O)=O
Show InChI InChI=1S/C9H14N2O7S/c12-6(13)2-1-4(7(14)15)10-9(18)11-5(3-19)8(16)17/h4-5,19H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)/t4-,5-/m0/s1
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376n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [123I]-DCIT from PSMA in human LNCaP cells after 1 hr by gamma counting


J Med Chem 56: 7890-901 (2013)


Article DOI: 10.1021/jm400895s
BindingDB Entry DOI: 10.7270/Q21G0NPK
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010471
PNG
(CHEMBL3263999)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccc4)cc3oc2=O)c1F
Show InChI InChI=1S/C23H20FN3O5S/c1-14-18-9-8-17(31-16-6-4-3-5-7-16)13-20(18)32-23(28)19(14)12-15-10-11-26-22(21(15)24)27-33(29,30)25-2/h3-11,13,25H,12H2,1-2H3,(H,26,27)
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n/an/a 21n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010465
PNG
(CHEMBL3263996)
Show SMILES CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
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n/an/a 32n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010473
PNG
(CHEMBL3264001)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4cnccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-4-3-14(31-18-11-24-7-8-25-18)10-17(15)32-21(28)16(12)9-13-5-6-26-20(19(13)22)27-33(29,30)23-2/h3-8,10-11,23H,9H2,1-2H3,(H,26,27)
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n/an/a 56n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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n/an/a 56n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010467
PNG
(CHEMBL3263995)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-9-8-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)10-13-6-5-7-18(22-13)23-31(27,28)21-2/h5-9,11,21H,10H2,1-4H3,(H,22,23)
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n/an/a 70n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010469
PNG
(CHEMBL3092179)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C)c(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C22H25N3O6S/c1-13-9-17-14(2)18(11-15-7-6-8-16(10-15)24-32(28,29)23-3)21(26)30-20(17)12-19(13)31-22(27)25(4)5/h6-10,12,23-24H,11H2,1-5H3
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n/an/a 78n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010472
PNG
(CHEMBL3264000)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ccccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-7-6-15(31-19-5-3-4-9-25-19)12-18(16)32-22(28)17(13)11-14-8-10-26-21(20(14)23)27-33(29,30)24-2/h3-10,12,24H,11H2,1-2H3,(H,26,27)
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n/an/a 81n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104486
PNG
(CHEMBL432562 | [(S)-1-[(S)-1-{12-[(2-Chloro-phenox...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C45H59ClN5O8P/c1-45(2,3)58-44(54)51-40(30-34-28-32-20-12-15-23-37(32)49-34)43(53)50-39(29-33-31-48-38-24-16-13-21-35(33)38)42(52)47-26-18-10-8-6-4-5-7-9-11-19-27-57-60(55,56)59-41-25-17-14-22-36(41)46/h12-17,20-25,28,31,39-40,48-49H,4-11,18-19,26-27,29-30H2,1-3H3,(H,47,52)(H,50,53)(H,51,54)(H,55,56)/t39-,40-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50010466
PNG
(CHEMBL3263994)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)nc3oc2=O)c1
Show InChI InChI=1S/C20H22N4O6S/c1-12-15-8-9-17(29-20(26)24(3)4)22-18(15)30-19(25)16(12)11-13-6-5-7-14(10-13)23-31(27,28)21-2/h5-10,21,23H,11H2,1-4H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of truncated active C-Raf (unknown origin) assessed as MEK1 phosphorylation using inactive MEK1 K97R as substrate after 45 mins


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097316
PNG
(CHEMBL351995 | Phosphoric acid 12-(2-{1-[2-(5-chlo...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc23)c2ccccc12)Oc1cccc(Cl)c1
Show InChI InChI=1/C38H46Cl2N3O5P/c39-32-14-13-15-34(28-32)48-49(45,46)47-25-12-8-6-4-2-1-3-5-7-11-21-41-38(44)27-31-29-43(37-17-10-9-16-35(31)37)24-23-42-22-20-30-26-33(40)18-19-36(30)42/h9-10,13-20,22,26,28-29H,1-8,11-12,21,23-25,27H2,(H,41,44)(H,45,46)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human telomerase


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097324
PNG
(CHEMBL413033 | Phosphoric acid 3-chloro-phenyl est...)
Show SMILES Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(O)(=O)Oc3cccc(Cl)c3)c3ccccc23)c2ccccc12
Show InChI InChI=1/C40H51ClN3O5P/c1-32-30-43(38-22-12-10-20-36(32)38)25-17-26-44-31-33(37-21-11-13-23-39(37)44)28-40(45)42-24-14-8-6-4-2-3-5-7-9-15-27-48-50(46,47)49-35-19-16-18-34(41)29-35/h10-13,16,18-23,29-31H,2-9,14-15,17,24-28H2,1H3,(H,42,45)(H,46,47)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of human geranylgeranyltransferase-I


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104490
PNG
(CHEMBL314864 | [(R)-1-{12-[(2-Chloro-phenoxy)-hydr...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)Oc1ccccc1Cl
Show InChI InChI=1S/C37H47ClN3O7P/c38-32-21-13-15-23-35(32)48-49(44,45)47-25-17-8-6-4-2-1-3-5-7-16-24-39-36(42)34(26-30-27-40-33-22-14-12-20-31(30)33)41-37(43)46-28-29-18-10-9-11-19-29/h9-15,18-23,27,34,40H,1-8,16-17,24-26,28H2,(H,39,42)(H,41,43)(H,44,45)/t34-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104475
PNG
(CHEMBL83388 | Phosphoric acid 2-chloro-phenyl este...)
Show SMILES Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCCOP(O)(=O)Oc3ccccc3Cl)c3ccccc23)c2ccccc12
Show InChI InChI=1/C40H51ClN3O5P/c1-32-30-43(37-22-13-10-19-34(32)37)26-18-27-44-31-33(35-20-11-14-23-38(35)44)29-40(45)42-25-16-8-6-4-2-3-5-7-9-17-28-48-50(46,47)49-39-24-15-12-21-36(39)41/h10-15,19-24,30-31H,2-9,16-18,25-29H2,1H3,(H,42,45)(H,46,47)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097326
PNG
((2-Chloro-phenyl)-phosphonic acid mono-(11-{2-[1-(...)
Show SMILES OP(=O)(OCCCCCCCCCCCNC(=O)Cc1cn(CCCn2cccc2)c2ccccc12)c1ccccc1Cl
Show InChI InChI=1/C34H45ClN3O4P/c35-31-18-9-11-20-33(31)43(40,41)42-26-15-7-5-3-1-2-4-6-12-21-36-34(39)27-29-28-38(32-19-10-8-17-30(29)32)25-16-24-37-22-13-14-23-37/h8-11,13-14,17-20,22-23,28H,1-7,12,15-16,21,24-27H2,(H,36,39)(H,40,41)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human telomerase


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50443366
PNG
(CHEMBL3086065)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H22ClN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) after 90 mins by TR-FRET/IMAP fluorescence polarization assay


Bioorg Med Chem Lett 23: 6223-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.001
BindingDB Entry DOI: 10.7270/Q2959K0K
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104495
PNG
((R)-4-tert-Butoxycarbonylamino-4-[(R)-1-{12-[(2-ch...)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C46H62ClN4O10P/c1-46(2,3)60-45(55)51-39(27-28-42(52)58-33-34-21-13-12-14-22-34)44(54)50-40(31-35-32-49-38-25-17-15-23-36(35)38)43(53)48-29-19-10-8-6-4-5-7-9-11-20-30-59-62(56,57)61-41-26-18-16-24-37(41)47/h12-18,21-26,32,39-40,49H,4-11,19-20,27-31,33H2,1-3H3,(H,48,53)(H,50,54)(H,51,55)(H,56,57)/t39-,40-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097318
PNG
(CHEMBL155030 | Phosphoric acid 12-(2-{1-[2-(5-chlo...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc23)c2ccccc12)Oc1ccccc1
Show InChI InChI=1/C38H47ClN3O5P/c39-33-20-21-36-31(28-33)22-24-41(36)25-26-42-30-32(35-18-12-13-19-37(35)42)29-38(43)40-23-14-7-5-3-1-2-4-6-8-15-27-46-48(44,45)47-34-16-10-9-11-17-34/h9-13,16-22,24,28,30H,1-8,14-15,23,25-27,29H2,(H,40,43)(H,44,45)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Competitive inhibition against Candida albicans prolyl-tRNA synthetase (Ca. ProRS) with respect to ATP


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104466
PNG
(CHEMBL314040 | {(R)-1-[(R)-1-{12-[(2-Chloro-phenox...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C43H58ClN4O8P/c1-43(2,3)55-42(51)48-37(29-32-21-13-12-14-22-32)41(50)47-38(30-33-31-46-36-25-17-15-23-34(33)36)40(49)45-27-19-10-8-6-4-5-7-9-11-20-28-54-57(52,53)56-39-26-18-16-24-35(39)44/h12-18,21-26,31,37-38,46H,4-11,19-20,27-30H2,1-3H3,(H,45,49)(H,47,50)(H,48,51)(H,52,53)/t37-,38-/m1/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104484
PNG
(CHEMBL314057 | Phosphoric acid 12-[(R)-2-benzoylam...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)Oc1ccccc1Cl
Show InChI InChI=1S/C36H45ClN3O6P/c37-31-21-13-15-23-34(31)46-47(43,44)45-25-17-8-6-4-2-1-3-5-7-16-24-38-36(42)33(40-35(41)28-18-10-9-11-19-28)26-29-27-39-32-22-14-12-20-30(29)32/h9-15,18-23,27,33,39H,1-8,16-17,24-26H2,(H,38,42)(H,40,41)(H,43,44)/t33-/m1/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097327
PNG
(CHEMBL345715 | Phosphoric acid 12-(2-{1-[2-(5-chlo...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc23)c2ccccc12)OC1CCCCC1
Show InChI InChI=1/C38H53ClN3O5P/c39-33-20-21-36-31(28-33)22-24-41(36)25-26-42-30-32(35-18-12-13-19-37(35)42)29-38(43)40-23-14-7-5-3-1-2-4-6-8-15-27-46-48(44,45)47-34-16-10-9-11-17-34/h12-13,18-22,24,28,30,34H,1-11,14-17,23,25-27,29H2,(H,40,43)(H,44,45)
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n/an/a 8.70E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human telomerase


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104473
PNG
((R)-2-[(R)-1-{12-[(2-Chloro-phenoxy)-hydroxy-phosp...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C39H56ClN4O8P/c1-39(2,3)51-38(47)44-25-18-22-34(44)37(46)43-33(27-29-28-42-32-21-14-12-19-30(29)32)36(45)41-24-16-10-8-6-4-5-7-9-11-17-26-50-53(48,49)52-35-23-15-13-20-31(35)40/h12-15,19-21,23,28,33-34,42H,4-11,16-18,22,24-27H2,1-3H3,(H,41,45)(H,43,46)(H,48,49)/t33-,34-/m1/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104489
PNG
(CHEMBL313020 | Phosphoric acid 12-[(S)-2-[(R)-2-am...)
Show SMILES N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C40H51ClN5O6P/c41-33-19-11-14-22-38(33)52-53(49,50)51-24-16-8-6-4-2-1-3-5-7-15-23-43-40(48)37(26-30-28-44-36-21-13-10-18-32(30)36)46-39(47)34(42)27-31-25-29-17-9-12-20-35(29)45-31/h9-14,17-22,25,28,34,37,44-45H,1-8,15-16,23-24,26-27,42H2,(H,43,48)(H,46,47)(H,49,50)/t34-,37+/m1/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104464
PNG
(CHEMBL405650 | Phosphoric acid 12-[(S)-2-[(S)-2-am...)
Show SMILES N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C40H51ClN5O6P/c41-33-19-11-14-22-38(33)52-53(49,50)51-24-16-8-6-4-2-1-3-5-7-15-23-43-40(48)37(26-30-28-44-36-21-13-10-18-32(30)36)46-39(47)34(42)27-31-25-29-17-9-12-20-35(29)45-31/h9-14,17-22,25,28,34,37,44-45H,1-8,15-16,23-24,26-27,42H2,(H,43,48)(H,46,47)(H,49,50)/t34-,37-/m0/s1
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n/an/a 1.11E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50010462
PNG
(CHEBI:78825 | CHEMBL3264002)
Show SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50443365
PNG
(CHEMBL3086078)
Show SMILES CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(N)(=O)=O)c3F)c(C)c2cc1F
Show InChI InChI=1S/C20H19F2N3O6S/c1-10-12-8-14(21)17(31-20(27)25(2)3)9-16(12)30-19(26)13(10)7-11-5-4-6-15(18(11)22)24-32(23,28)29/h4-6,8-9,24H,7H2,1-3H3,(H2,23,28,29)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 30 mins followed by NADPH and substrate addition measur...


Bioorg Med Chem Lett 23: 6223-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.001
BindingDB Entry DOI: 10.7270/Q2959K0K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50443365
PNG
(CHEMBL3086078)
Show SMILES CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(N)(=O)=O)c3F)c(C)c2cc1F
Show InChI InChI=1S/C20H19F2N3O6S/c1-10-12-8-14(21)17(31-20(27)25(2)3)9-16(12)30-19(26)13(10)7-11-5-4-6-15(18(11)22)24-32(23,28)29/h4-6,8-9,24H,7H2,1-3H3,(H2,23,28,29)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 30 mins post NADPH addition followed by substrate addition...


Bioorg Med Chem Lett 23: 6223-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.001
BindingDB Entry DOI: 10.7270/Q2959K0K
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104467
PNG
(CHEMBL437042 | {[(R)-1-{12-[(2-Chloro-phenoxy)-hyd...)
Show SMILES OP(=O)(OCCCCCCCCCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OCc1ccccc1)Oc1ccccc1Cl
Show InChI InChI=1S/C39H50ClN4O8P/c40-33-21-13-15-23-36(33)52-53(48,49)51-25-17-8-6-4-2-1-3-5-7-16-24-41-38(46)35(26-31-27-42-34-22-14-12-20-32(31)34)44-37(45)28-43-39(47)50-29-30-18-10-9-11-19-30/h9-15,18-23,27,35,42H,1-8,16-17,24-26,28-29H2,(H,41,46)(H,43,47)(H,44,45)(H,48,49)/t35-/m1/s1
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n/an/a 1.21E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50010464
PNG
(CHEMBL3092189)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
Show InChI InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of N...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104471
PNG
(CHEMBL87995 | Phosphoric acid 12-[(R)-2-[(R)-2-ami...)
Show SMILES N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C40H51ClN5O6P/c41-33-19-11-14-22-38(33)52-53(49,50)51-24-16-8-6-4-2-1-3-5-7-15-23-43-40(48)37(26-30-28-44-36-21-13-10-18-32(30)36)46-39(47)34(42)27-31-25-29-17-9-12-20-35(29)45-31/h9-14,17-22,25,28,34,37,44-45H,1-8,15-16,23-24,26-27,42H2,(H,43,48)(H,46,47)(H,49,50)/t34-,37-/m1/s1
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n/an/a 1.37E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104469
PNG
(CHEMBL85749 | Phosphoric acid 12-[(S)-2-amino-3-(1...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C29H41ClN3O5P/c30-25-16-10-12-18-28(25)38-39(35,36)37-20-14-8-6-4-2-1-3-5-7-13-19-32-29(34)26(31)21-23-22-33-27-17-11-9-15-24(23)27/h9-12,15-18,22,26,33H,1-8,13-14,19-21,31H2,(H,32,34)(H,35,36)/t26-/m0/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104457
PNG
(CHEMBL85239 | [(R)-1-{12-[(2-Chloro-phenoxy)-hydro...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C34H49ClN3O7P/c1-34(2,3)44-33(40)38-30(24-26-25-37-29-20-14-12-18-27(26)29)32(39)36-22-16-10-8-6-4-5-7-9-11-17-23-43-46(41,42)45-31-21-15-13-19-28(31)35/h12-15,18-21,25,30,37H,4-11,16-17,22-24H2,1-3H3,(H,36,39)(H,38,40)(H,41,42)/t30-/m1/s1
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n/an/a 1.83E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50104470
PNG
(CHEMBL431613 | [(R)-1-[(R)-1-{12-[(2-Chloro-phenox...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCOP(O)(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C45H59ClN5O8P/c1-45(2,3)58-44(54)51-40(30-34-28-32-20-12-15-23-37(32)49-34)43(53)50-39(29-33-31-48-38-24-16-13-21-35(33)38)42(52)47-26-18-10-8-6-4-5-7-9-11-19-27-57-60(55,56)59-41-25-17-14-22-36(41)46/h12-17,20-25,28,31,39-40,48-49H,4-11,18-19,26-27,29-30H2,1-3H3,(H,47,52)(H,50,53)(H,51,54)(H,55,56)/t39-,40-/m1/s1
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n/an/a 1.89E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory activity against telomerase extracted from HCT 116 cell lines


Bioorg Med Chem Lett 11: 2581-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00507-8
BindingDB Entry DOI: 10.7270/Q2XD10Z2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50010463
PNG
(CHEMBL3092195)
Show SMILES CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Show InChI InChI=1S/C22H19FN4O5S/c1-13-16-8-7-15(31-22-25-9-4-10-26-22)12-19(16)32-21(28)17(13)11-14-5-3-6-18(20(14)23)27-33(29,30)24-2/h3-10,12,24,27H,11H2,1-2H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in absence of ...


ACS Med Chem Lett 5: 309-14 (2014)


Article DOI: 10.1021/ml400379x
BindingDB Entry DOI: 10.7270/Q27W6DQD
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50097332
PNG
(12-(2-{1-[3-(3-Methyl-indol-1-yl)-propyl]-1H-indol...)
Show SMILES Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCC(O)=O)c3ccccc23)c2ccccc12
Show InChI InChI=1S/C34H45N3O3/c1-27-25-36(31-18-12-10-16-29(27)31)22-15-23-37-26-28(30-17-11-13-19-32(30)37)24-33(38)35-21-14-8-6-4-2-3-5-7-9-20-34(39)40/h10-13,16-19,25-26H,2-9,14-15,20-24H2,1H3,(H,35,38)(H,39,40)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human telomerase


Bioorg Med Chem Lett 11: 583-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00002-6
BindingDB Entry DOI: 10.7270/Q2XK8DV2
More data for this
Ligand-Target Pair
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