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Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'jin' and Initial = 'w'   
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
Mu-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033531
PNG
(CHEMBL333410 | N-[1-(2-Hydroxy-2-phenyl-ethyl)-3-m...)
Show SMILES CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
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0.00500n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033533
PNG
(CHEMBL121403 | N-[(3R,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033534
PNG
(CHEMBL338510 | N-[(3S,4S)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033536
PNG
(CHEMBL121494 | N-[(3R,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033537
PNG
(CHEMBL121060 | N-[(3S,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1
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2.89n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50033532
PNG
(CHEMBL435380 | N-[(3S,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1
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5.85n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor mu 1 using [3H]- DAMGO radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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90n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033531
PNG
(CHEMBL333410 | N-[1-(2-Hydroxy-2-phenyl-ethyl)-3-m...)
Show SMILES CCC(=O)N(C1CCN(CC(O)c2ccccc2)CC1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
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114n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033536
PNG
(CHEMBL121494 | N-[(3R,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
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150n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against Opioid receptor delta 1 using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033533
PNG
(CHEMBL121403 | N-[(3R,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m1/s1
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200n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033530
PNG
(CHEMBL121211 | N-[(3S,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22-/m0/s1
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230n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033534
PNG
(CHEMBL338510 | N-[(3S,4S)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033537
PNG
(CHEMBL121060 | N-[(3S,4R)-1-((S)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50033532
PNG
(CHEMBL435380 | N-[(3S,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Inhibition against delta-opioid receptor using [3H]-DPDPE radioligand.


J Med Chem 38: 3652-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BP01V7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US8575391, Q)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


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



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50046523
PNG
(CHEMBL495039)
Show SMILES COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry


Bioorg Med Chem Lett 24: 3392-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.085
BindingDB Entry DOI: 10.7270/Q2T72K25
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030876
PNG
(CHEMBL3356123)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccoc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O4/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase RNase H


(Human immunodeficiency virus 1)
BDBM33410
PNG
(CHEMBL16755 | N-hydroxyisoquinolinedione, 2)
Show SMILES ON1C(=O)Cc2ccccc2C1=O
Show InChI InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
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n/an/a 135n/an/an/an/a8.020



Gilead Sciences Inc.



Assay Description
Enzyme activity was measuring substrate hydrolysis of RNase H. The intact substrate has a low background fluorescent signal and provides up to 50-fol...


J Med Chem 52: 5781-4 (2009)


Article DOI: 10.1021/jm900597q
BindingDB Entry DOI: 10.7270/Q2TM78F2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030888
PNG
(CHEMBL3356121)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccccc3)C2)cc1Cl |r|
Show InChI InChI=1/C29H31ClN4O3/c30-26-18-24(8-11-27(26)35)31-29(37)23-12-13-32(19-23)20-28(36)34-16-14-33(15-17-34)25-9-6-22(7-10-25)21-4-2-1-3-5-21/h1-11,18,23,35H,12-17,19-20H2,(H,31,37)/t23-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030883
PNG
(CHEMBL3356115)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)c(Cl)c1
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase RNase H


(Human immunodeficiency virus 1)
BDBM33419
PNG
(pyrimidinol carboxylic acid, 11)
Show SMILES OC(=O)c1nc(Cc2c(Br)sc3ccc(Cl)cc23)[nH]c(=O)c1O
Show InChI InChI=1S/C14H8BrClN2O4S/c15-12-7(6-3-5(16)1-2-8(6)23-12)4-9-17-10(14(21)22)11(19)13(20)18-9/h1-3,19H,4H2,(H,21,22)(H,17,18,20)
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n/an/a 175n/an/an/an/a8.020



Gilead Sciences Inc.



Assay Description
Enzyme activity was measuring substrate hydrolysis of RNase H. The intact substrate has a low background fluorescent signal and provides up to 50-fol...


J Med Chem 52: 5781-4 (2009)


Article DOI: 10.1021/jm900597q
BindingDB Entry DOI: 10.7270/Q2TM78F2
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50005944
PNG
(2,2-Dimethyl-dodecanoic acid (2,4,6-trimethoxy-phe...)
Show SMILES CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
Show InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030883
PNG
(CHEMBL3356115)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)c(Cl)c1
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)
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n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030880
PNG
(CHEMBL3356128)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(F)c1 |r|
Show InChI InChI=1/C25H29FN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030889
PNG
(CHEMBL3356122)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccsc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O3S/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397451
PNG
(CHEMBL2170736)
Show SMILES CC(CNCc1ccc(O)cc1)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:16|
Show InChI InChI=1S/C23H27NO4/c1-14(12-24-13-16-3-7-19(25)8-4-16)17-5-6-18-10-20-22(28-21(18)11-17)9-15(2)27-23(20)26/h3-4,7-10,14,17,21,24-25H,5-6,11-13H2,1-2H3/t14?,17-,21-/m0/s1
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Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030876
PNG
(CHEMBL3356123)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccoc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O4/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030885
PNG
(CHEMBL3356118)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030881
PNG
(CHEMBL3356117)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030890
PNG
(CHEMBL3356127)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(Br)c1 |r|
Show InChI InChI=1/C25H29BrN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 480n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030880
PNG
(CHEMBL3356128)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@H](C1)C(=O)Nc1ccc(O)c(F)c1 |r|
Show InChI InChI=1/C25H29FN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase RNase H


(Human immunodeficiency virus 1)
BDBM33411
PNG
(β-Thujaplicinol | hydroxytropolone, 3)
Show SMILES CC(C)c1ccc(O)c(=O)c(O)c1
Show InChI InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
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n/an/a 660n/an/an/an/a8.020



Gilead Sciences Inc.



Assay Description
Enzyme activity was measuring substrate hydrolysis of RNase H. The intact substrate has a low background fluorescent signal and provides up to 50-fol...


J Med Chem 52: 5781-4 (2009)


Article DOI: 10.1021/jm900597q
BindingDB Entry DOI: 10.7270/Q2TM78F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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n/an/a 700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030888
PNG
(CHEMBL3356121)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccccc3)C2)cc1Cl |r|
Show InChI InChI=1/C29H31ClN4O3/c30-26-18-24(8-11-27(26)35)31-29(37)23-12-13-32(19-23)20-28(36)34-16-14-33(15-17-34)25-9-6-22(7-10-25)21-4-2-1-3-5-21/h1-11,18,23,35H,12-17,19-20H2,(H,31,37)/t23-/s2
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n/an/a 720n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50397448
PNG
(CHEMBL2170728)
Show SMILES CC(CNCc1ccc(O)c2ccccc12)[C@H]1CCC2=Cc3c(O[C@H]2C1)cc(C)oc3=O |r,t:21|
Show InChI InChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Kansas State University

Curated by ChEMBL


Assay Description
Inhibition of ACAT activity in human MC65 cells using NBD-cholesterol staining after 48 hrs by fluorescence assay


J Med Chem 55: 8969-73 (2012)


Article DOI: 10.1021/jm3012189
BindingDB Entry DOI: 10.7270/Q2000370
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030885
PNG
(CHEMBL3356118)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CC[C@@H](C1)C(=O)Nc1ccc(O)c(Cl)c1 |r|
Show InChI InChI=1/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/s2
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n/an/a 870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030884
PNG
(CHEMBL3356116)
Show SMILES Oc1ccc(NC(=O)C2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1
Show InChI InChI=1/C23H27ClN4O3/c24-18-2-1-3-20(14-18)27-10-12-28(13-11-27)22(30)16-26-9-8-17(15-26)23(31)25-19-4-6-21(29)7-5-19/h1-7,14,17,29H,8-13,15-16H2,(H,25,31)
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n/an/a 920n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030887
PNG
(CHEMBL3356120)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(Br)cc3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26BrClN4O3/c24-17-1-4-19(5-2-17)28-9-11-29(12-10-28)22(31)15-27-8-7-16(14-27)23(32)26-18-3-6-21(30)20(25)13-18/h1-6,13,16,30H,7-12,14-15H2,(H,26,32)/t16-/s2
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n/an/a 930n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030889
PNG
(CHEMBL3356122)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3ccsc3)C2)cc1Cl |r|
Show InChI InChI=1/C27H29ClN4O3S/c28-24-15-22(3-6-25(24)33)29-27(35)20-7-9-30(16-20)17-26(34)32-12-10-31(11-13-32)23-4-1-19(2-5-23)21-8-14-36-18-21/h1-6,8,14-15,18,20,33H,7,9-13,16-17H2,(H,29,35)/t20-/s2
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n/an/a 980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
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