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Compile Data Set for Download or QSAR

Found 427 hits with Last Name = 'dale' and Initial = 't'   
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
PPIase Pin1


(Homo sapiens (Human))
BDBM34012
PNG
(3-fluorophenylalanine derivative, 21b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1/C18H17FNO5PS/c19-14-6-3-4-12(8-14)9-15(11-25-26(22,23)24)20-18(21)17-10-13-5-1-2-7-16(13)27-17/h1-8,10,15H,9,11H2,(H,20,21)(H2,22,23,24)/t15-/s2
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6 -45.4n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34011
PNG
(3-fluorophenylalanine derivative, 21a)
Show SMILES OP(O)(=O)OC[C@@H](Cc1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C20H19FNO5P/c21-18-7-3-4-14(10-18)11-19(13-27-28(24,25)26)22-20(23)17-9-8-15-5-1-2-6-16(15)12-17/h1-10,12,19H,11,13H2,(H,22,23)(H2,24,25,26)/t19-/s2
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8 -44.7n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34013
PNG
(3-methylphenylalanine derivative, 22a)
Show SMILES Cc1cccc(C[C@H](COP(O)(O)=O)NC(=O)c2ccc3ccccc3c2)c1
Show InChI InChI=1/C21H22NO5P/c1-15-5-4-6-16(11-15)12-20(14-27-28(24,25)26)22-21(23)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,22,23)(H2,24,25,26)/t20-/s2
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32 -41.3n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34014
PNG
(3-methylphenylalanine derivative, 22b)
Show SMILES Cc1cccc(C[C@H](COP(O)(O)=O)NC(=O)c2cc3ccccc3s2)c1
Show InChI InChI=1/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/t16-/s2
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57 -40.0n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PPIase Pin1


(Homo sapiens (Human))
BDBM34015
PNG
(2,3-difluorophenylalanine derivative, 23a)
Show SMILES OP(O)(=O)OC[C@@H](Cc1cccc(F)c1F)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C20H18F2NO5P/c21-18-7-3-6-15(19(18)22)11-17(12-28-29(25,26)27)23-20(24)16-9-8-13-4-1-2-5-14(13)10-16/h1-10,17H,11-12H2,(H,23,24)(H2,25,26,27)/t17-/s2
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78 -39.2n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34016
PNG
(2,3-difluorophenylalanine derivative, 23b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1cccc(F)c1F)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1/C18H16F2NO5PS/c19-14-6-3-5-12(17(14)20)8-13(10-26-27(23,24)25)21-18(22)16-9-11-4-1-2-7-15(11)28-16/h1-7,9,13H,8,10H2,(H,21,22)(H2,23,24,25)/t13-/s2
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89 -38.9n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34009
PNG
(naphthalene carboxamide, 18a)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C20H20NO5P/c22-20(18-11-10-16-8-4-5-9-17(16)13-18)21-19(14-26-27(23,24)25)12-15-6-2-1-3-7-15/h1-11,13,19H,12,14H2,(H,21,22)(H2,23,24,25)/t19-/s2
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100 -38.6n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34010
PNG
(benzothiophene carboxamide, 18b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2s1
Show InChI InChI=1/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/t15-/s2
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179 -37.2n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PPIase Pin1


(Homo sapiens (Human))
BDBM34008
PNG
(amide, 17c)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1/C16H18NO5P/c18-16(14-9-5-2-6-10-14)17-15(12-22-23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/s2
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525 -34.6n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34005
PNG
(pipecolate deriv., 12b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1/C35H45N2O7P/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H2,40,41,42)/t31-,33+/s2
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800 -33.6n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326858
PNG
(CHEMBL1254556 | N-((3R,4R,5S,6R)-2,4-bis(4-chlorob...)
Show SMILES COC[C@H]1OC(OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
Show InChI InChI=1/C26H34Cl2N4O6/c1-35-15-20-23(34)24(36-13-16-4-8-18(27)9-5-16)22(32-21(33)3-2-12-31-26(29)30)25(38-20)37-14-17-6-10-19(28)11-7-17/h4-11,20,22-25,34H,2-3,12-15H2,1H3,(H,32,33)(H4,29,30,31)/t20-,22-,23-,24-,25?/s2
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1.20E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34003
PNG
(pipecolate deriv., 11)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
Show InChI InChI=1/C26H35N2O7P/c29-25(34-18-10-8-13-21-11-3-1-4-12-21)24-16-7-9-17-28(24)26(30)27-23(20-35-36(31,32)33)19-22-14-5-2-6-15-22/h1-6,11-12,14-15,23-24H,7-10,13,16-20H2,(H,27,30)(H2,31,32,33)/t23-,24+/s2
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1.70E+3 -31.8n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326859
PNG
(CHEMBL1254630 | N-((3R,4R,5S,6R)-4-(4-chlorobenzyl...)
Show SMILES COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
Show InChI InChI=1/C30H37ClN4O6/c1-38-18-24-27(37)28(39-16-19-9-12-23(31)13-10-19)26(35-25(36)7-4-14-34-30(32)33)29(41-24)40-17-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28-,29?/s2
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1.80E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326860
PNG
(CHEMBL1254711 | N-((3R,4R,5S,6R)-2-(4-chlorobenzyl...)
Show SMILES COC[C@H]1OC(OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1/C30H37ClN4O6/c1-38-18-24-27(37)28(39-17-20-8-11-21-5-2-3-6-22(21)15-20)26(35-25(36)7-4-14-34-30(32)33)29(41-24)40-16-19-9-12-23(31)13-10-19/h2-3,5-6,8-13,15,24,26-29,37H,4,7,14,16-18H2,1H3,(H,35,36)(H4,32,33,34)/t24-,26-,27-,28-,29?/s2
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2.60E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326861
PNG
(CHEMBL1254796 | N-((3R,4R,5S,6R)-4-(4-chlorobenzyl...)
Show SMILES COC[C@H]1OC(OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
Show InChI InChI=1/C27H37ClN4O6/c1-35-17-21-24(34)25(37-16-19-9-11-20(28)12-10-19)23(32-22(33)8-5-14-31-27(29)30)26(38-21)36-15-13-18-6-3-2-4-7-18/h2-4,6-7,9-12,21,23-26,34H,5,8,13-17H2,1H3,(H,32,33)(H4,29,30,31)/t21-,23-,24-,25-,26?/s2
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3.50E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34007
PNG
(urea, 17b)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1
Show InChI InChI=1/C16H19N2O5P/c19-16(17-14-9-5-2-6-10-14)18-15(12-23-24(20,21)22)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H2,17,18,19)(H2,20,21,22)/t15-/s2
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4.13E+3 -29.7n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326862
PNG
(4-(diaminomethyleneamino)-N-((3R,4R,5S,6R)-5-hydro...)
Show SMILES COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1/C34H40N4O6/c1-41-21-28-31(40)32(42-19-22-12-14-24-7-2-4-9-26(24)17-22)30(38-29(39)11-6-16-37-34(35)36)33(44-28)43-20-23-13-15-25-8-3-5-10-27(25)18-23/h2-5,7-10,12-15,17-18,28,30-33,40H,6,11,16,19-21H2,1H3,(H,38,39)(H4,35,36,37)/t28-,30-,31-,32-,33?/s2
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5.10E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326863
PNG
(3-(diaminomethyleneamino)-N-((3R,4R,5S,6R)-5-hydro...)
Show SMILES COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
Show InChI InChI=1/C33H38N4O6/c1-40-20-27-30(39)31(41-18-21-10-12-23-6-2-4-8-25(23)16-21)29(37-28(38)14-15-36-33(34)35)32(43-27)42-19-22-11-13-24-7-3-5-9-26(24)17-22/h2-13,16-17,27,29-32,39H,14-15,18-20H2,1H3,(H,37,38)(H4,34,35,36)/t27-,29-,30-,31-,32?/s2
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6.30E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50326864
PNG
(CHEMBL1254883 | N-((3R,4R,5S,6R)-4-(4-chlorobenzyl...)
Show SMILES COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
Show InChI InChI=1/C28H33ClN4O6/c1-36-16-22-25(35)26(37-14-17-7-10-21(29)11-8-17)24(33-23(34)13-32-28(30)31)27(39-22)38-15-18-6-9-19-4-2-3-5-20(19)12-18/h2-12,22,24-27,35H,13-16H2,1H3,(H,33,34)(H4,30,31,32)/t22-,24-,25-,26-,27?/s2
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6.60E+3n/an/an/an/an/an/an/an/a



Alchemia Ltd

Curated by ChEMBL


Assay Description
Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting


J Med Chem 53: 5576-86 (2010)


Article DOI: 10.1021/jm1002777
BindingDB Entry DOI: 10.7270/Q2QC03QK
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34006
PNG
(sulfonamide, 17a)
Show SMILES OP(O)(=O)OC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1/C15H18NO6PS/c17-23(18,19)22-12-14(11-13-7-3-1-4-8-13)16-24(20,21)15-9-5-2-6-10-15/h1-10,14,16H,11-12H2,(H2,17,18,19)/t14-/s2
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8.77E+3 -27.9n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34004
PNG
(pipecolate deriv., 12a)
Show SMILES OS(=O)(=O)OC[C@@H](Cc1ccccc1)NC(=O)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1/C35H44N2O7S/c38-34(44-32(22-12-20-28-14-4-1-5-15-28)23-13-21-29-16-6-2-7-17-29)33-24-10-11-25-37(33)35(39)36-31(27-43-45(40,41)42)26-30-18-8-3-9-19-30/h1-9,14-19,31-33H,10-13,20-27H2,(H,36,39)(H,40,41,42)/t31-,33+/s2
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9.46E+3 -27.7n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
PPIase Pin1


(Homo sapiens (Human))
BDBM34001
PNG
(pipecolate deriv., 9)
Show SMILES OC[C@@H](Cc1ccccc1)NC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
Show InChI InChI=1/C26H34N2O4/c29-20-23(19-22-14-5-2-6-15-22)27-26(31)28-17-9-7-16-24(28)25(30)32-18-10-8-13-21-11-3-1-4-12-21/h1-6,11-12,14-15,23-24,29H,7-10,13,16-20H2,(H,27,31)/t23-,24+/s2
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>5.00E+4>-23.7n/an/an/an/an/a7.515



Pfizer



Assay Description
The cis/trans conversion of cis-Suc-AEPFpNA peptide by the PPIase led to the cleavage of para nitroaniline by subtilisin which was monitored at 390 n...


Bioorg Med Chem Lett 19: 5613-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.034
BindingDB Entry DOI: 10.7270/Q2XD100H
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50195876
PNG
(3-(4-amino-3-{4-[3-(2-fluoro-5-trifluoromethyl-phe...)
Show SMILES Nc1ncc(-c2cccc(c2)S(N)(=O)=O)c2occ(-c3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)c12
Show InChI InChI=1S/C27H19F4N5O4S/c28-21-9-6-16(27(29,30)31)11-22(21)36-26(37)35-17-7-4-14(5-8-17)20-13-40-24-19(12-34-25(32)23(20)24)15-2-1-3-18(10-15)41(33,38)39/h1-13H,(H2,32,34)(H2,33,38,39)(H2,35,36,37)
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline K.K.

Curated by ChEMBL


Assay Description
Inhibition of human EphB4 by scintillation proximity method


Bioorg Med Chem Lett 17: 250-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.050
BindingDB Entry DOI: 10.7270/Q2SB45D5
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50191472
PNG
(CHEMBL3956719)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C19H18ClN3O/c1-12-16-11-14(6-9-17(16)22-21-12)19(24)23-10-2-3-18(23)13-4-7-15(20)8-5-13/h4-9,11,18H,2-3,10H2,1H3,(H,21,22)/t18-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene ...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM26477
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylph...)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(6-14(10)21)20-17-12-7-15(22-2)16(23-3)8-13(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 0.600n/an/an/an/a7.522



GSK



Assay Description
The assay uses purified baculovirus-expressed GST-VEGFR2 interacting with biotinylated peptide substrates. HTRF is based on the proximity of europium...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM26467
PNG
(3-({4-[methyl(3-methyl-1H-indazol-6-yl)amino]pyrim...)
Show SMILES CN(c1ccc2c(C)n[nH]c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C19H19N7O2S/c1-12-16-7-6-14(11-17(16)25-24-12)26(2)18-8-9-21-19(23-18)22-13-4-3-5-15(10-13)29(20,27)28/h3-11H,1-2H3,(H,24,25)(H2,20,27,28)(H,21,22,23)
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n/an/a 0.600n/an/an/an/a7.522



GSK



Assay Description
The assay uses purified baculovirus-expressed GST-VEGFR2 interacting with biotinylated peptide substrates. HTRF is based on the proximity of europium...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM5828
PNG
(1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-{4-[methy...)
Show SMILES CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
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n/an/a 1n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 3519-23 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.096
BindingDB Entry DOI: 10.7270/Q2KK990W
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256016
PNG
(CHEMBL475768 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-22-26(38-25)27(32-16-31-22)33-19-5-7-23(21(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM5829
PNG
(1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-{4-[methy...)
Show SMILES CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C25H21F4N7O3S/c1-36(22-12-13-31-23(35-22)32-16-5-9-19(10-6-16)40(30,38)39)18-7-3-17(4-8-18)33-24(37)34-21-14-15(25(27,28)29)2-11-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37)
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n/an/a 1n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 3519-23 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.096
BindingDB Entry DOI: 10.7270/Q2KK990W
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50191414
PNG
(CHEMBL3947140)
Show SMILES Cc1n[nH]c2ccc(nc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C18H17ClN4O/c1-11-17-14(22-21-11)8-9-15(20-17)18(24)23-10-2-3-16(23)12-4-6-13(19)7-5-12/h4-9,16H,2-3,10H2,1H3,(H,21,22)/t16-/s2
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n/an/a 1.30n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50191472
PNG
(CHEMBL3956719)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C19H18ClN3O/c1-12-16-11-14(6-9-17(16)22-21-12)19(24)23-10-2-3-18(23)13-4-7-15(20)8-5-13/h4-9,11,18H,2-3,10H2,1H3,(H,21,22)/t18-/s2
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n/an/a 1.40n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163767
PNG
(CHEMBL3798944)
Show SMILES CC(C)(O)Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C26H30ClN5O2/c1-25(2,34)17-32-16-20(13-30-32)18-3-5-19(6-4-18)21-14-28-15-22(27)23(21)31-11-8-26(9-12-31)7-10-29-24(26)33/h3-6,13-16,34H,7-12,17H2,1-2H3,(H,29,33)
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n/an/a 1.60n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163774
PNG
(CHEMBL3797855)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)
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n/an/a 1.70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM26478
PNG
(6,7-dimethoxy-N-(3-methyl-1H-indazol-6-yl)quinazol...)
Show SMILES COc1cc2ncnc(Nc3ccc4c(C)n[nH]c4c3)c2cc1OC
Show InChI InChI=1S/C18H17N5O2/c1-10-12-5-4-11(6-15(12)23-22-10)21-18-13-7-16(24-2)17(25-3)8-14(13)19-9-20-18/h4-9H,1-3H3,(H,22,23)(H,19,20,21)
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n/an/a 1.70n/an/an/an/a7.522



GSK



Assay Description
The assay uses purified baculovirus-expressed GST-VEGFR2 interacting with biotinylated peptide substrates. HTRF is based on the proximity of europium...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50191373
PNG
(CHEMBL3966985)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C18H16ClN3O/c1-11-15-10-13(4-7-16(15)21-20-11)18(23)22-9-8-17(22)12-2-5-14(19)6-3-12/h2-7,10,17H,8-9H2,1H3,(H,20,21)/t17-/s2
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n/an/a 1.70n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163857
PNG
(CHEMBL3798853)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(Cl)c1N1CCC2(CNC(=O)O2)CC1
Show InChI InChI=1S/C20H22ClN5O4S/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27)
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n/an/a 1.90n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM5833
PNG
(3-{4-[methyl({2-[(4-sulfamoylphenyl)amino]pyrimidi...)
Show SMILES CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C25H22F3N7O4S/c1-35(22-14-15-30-23(34-22)31-16-6-12-21(13-7-16)40(29,37)38)19-8-2-17(3-9-19)32-24(36)33-18-4-10-20(11-5-18)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 3519-23 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.096
BindingDB Entry DOI: 10.7270/Q2KK990W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50191373
PNG
(CHEMBL3966985)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C18H16ClN3O/c1-11-15-10-13(4-7-16(15)21-20-11)18(23)22-9-8-17(22)12-2-5-14(19)6-3-12/h2-7,10,17H,8-9H2,1H3,(H,20,21)/t17-/s2
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Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene ...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256032
PNG
(CHEMBL475594 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN(C)Cc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H22ClFN4O2S/c1-32(2)13-19-7-9-23(34-19)24-12-21-25(35-24)26(30-15-29-21)31-18-6-8-22(20(27)11-18)33-14-16-4-3-5-17(28)10-16/h3-12,15H,13-14H2,1-2H3,(H,29,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM5827
PNG
(1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-{4-[(2-{[...)
Show SMILES CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C27H24F4N6O3S/c1-37(24-13-14-32-25(36-24)33-19-6-3-17(4-7-19)16-41(2,39)40)21-10-8-20(9-11-21)34-26(38)35-23-15-18(27(29,30)31)5-12-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38)
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 3519-23 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.096
BindingDB Entry DOI: 10.7270/Q2KK990W
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM5832
PNG
(3-{4-[methyl({2-[(3-sulfamoylphenyl)amino]pyrimidi...)
Show SMILES CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
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n/an/a 2n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 3519-23 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.096
BindingDB Entry DOI: 10.7270/Q2KK990W
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163854
PNG
(CHEMBL3799581)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C20H22ClN7O/c21-15-16(28-7-4-20(5-8-28)3-6-24-19(20)29)13(10-25-18(15)23)11-1-2-12-14(9-11)26-27-17(12)22/h1-2,9-10H,3-8H2,(H2,23,25)(H,24,29)(H3,22,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163795
PNG
(CHEMBL3798382)
Show SMILES Cn1ncc2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)
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n/an/a 2.30n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163855
PNG
(CHEMBL3799212)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C21H24ClN5O3S/c1-26-16-3-2-13(10-14(16)12-31(26,29)30)15-11-25-19(23)17(22)18(15)27-8-5-21(6-9-27)4-7-24-20(21)28/h2-3,10-11H,4-9,12H2,1H3,(H2,23,25)(H,24,28)
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n/an/a 2.30n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163777
PNG
(CHEMBL3799307)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CNC(=O)O2)CC1
Show InChI InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
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n/an/a 2.30n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163771
PNG
(CHEMBL3800311)
Show SMILES Clc1cncc(-c2ccc3NS(=O)(=O)Cc3c2)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C20H21ClN4O3S/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26/h1-2,9-11,24H,3-8,12H2,(H,23,26)
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n/an/a 2.40n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163772
PNG
(CHEMBL3797571)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C21H23ClN4O3S/c1-25-18-3-2-14(10-15(18)13-30(25,28)29)16-11-23-12-17(22)19(16)26-8-5-21(6-9-26)4-7-24-20(21)27/h2-3,10-12H,4-9,13H2,1H3,(H,24,27)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8


(Homo sapiens (Human))
BDBM50163781
PNG
(CHEMBL3798987)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CC1)NC(=O)NC2=O
Show InChI InChI=1S/C20H20ClN5O4S/c1-25-16-3-2-12(8-13(16)11-31(25,29)30)14-9-22-10-15(21)17(14)26-6-4-20(5-7-26)18(27)23-19(28)24-20/h2-3,8-10H,4-7,11H2,1H3,(H2,23,24,27,28)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


J Med Chem 59: 1078-101 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01685
BindingDB Entry DOI: 10.7270/Q29025P6
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM26470
PNG
(3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)...)
Show SMILES CN(c1ccc2c(C)n(Cc3ccccc3)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C26H25N7O2S/c1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35/h3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30)
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n/an/a 2.60n/an/an/an/a7.522



GSK



Assay Description
The assay uses purified baculovirus-expressed GST-VEGFR2 interacting with biotinylated peptide substrates. HTRF is based on the proximity of europium...


J Med Chem 51: 4632-40 (2008)


Article DOI: 10.1021/jm800566m
BindingDB Entry DOI: 10.7270/Q26971XR
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens (Human))
BDBM50191357
PNG
(CHEMBL3903492)
Show SMILES Cc1n[nH]c2ncc(cc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
Show InChI InChI=1/C18H17ClN4O/c1-11-15-9-13(10-20-17(15)22-21-11)18(24)23-8-2-3-16(23)12-4-6-14(19)7-5-12/h4-7,9-10,16H,2-3,8H2,1H3,(H,20,21,22)/t16-/s2
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n/an/a 2.60n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


J Med Chem 59: 9337-9349 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00597
BindingDB Entry DOI: 10.7270/Q2K64M1C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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