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Compile Data Set for Download or QSAR

Found 141 hits with Last Name = 'groshong' and Initial = 'c'   
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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50028854
PNG
(CHEMBL3342693)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
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41n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393040
PNG
(CHEMBL2152710)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19BrN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.198n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393042
PNG
(CHEMBL2152712)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.241n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393040
PNG
(CHEMBL2152710)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19BrN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.284n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 0.385n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50096333
PNG
(CHEMBL3577114)
Show SMILES CNc1cc2n([C@H]3CCOC3)c(=O)c(cc2cn1)-c1ccc(F)c(NC(=O)Nc2cc(no2)C(C)(C)C)c1
Show InChI InChI=1/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/s2
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n/an/a 0.460n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Canis familiaris)
BDBM50393042
PNG
(CHEMBL2152712)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.555n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and m...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393040
PNG
(CHEMBL2152710)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Br)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19BrN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.607n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 0.676n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393042
PNG
(CHEMBL2152712)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.744n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 0.792n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 0.853n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393042
PNG
(CHEMBL2152712)
Show SMILES CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 0.870n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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n/an/a 0.885n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50028854
PNG
(CHEMBL3342693)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
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n/an/a 0.900n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096333
PNG
(CHEMBL3577114)
Show SMILES CNc1cc2n([C@H]3CCOC3)c(=O)c(cc2cn1)-c1ccc(F)c(NC(=O)Nc2cc(no2)C(C)(C)C)c1
Show InChI InChI=1/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/s2
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n/an/a 1n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142260
PNG
(CHEMBL3760032)
Show SMILES CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1/C17H20F2N4O2/c1-3-10(2)15(24)22-9-11-4-5-12(14(18)19)13(8-11)16(25)23-17-20-6-7-21-17/h4-8,10,14H,3,9H2,1-2H3,(H,22,24)(H2,20,21,23,25)/t10-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142262
PNG
(CHEMBL3759737)
Show SMILES CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc1ncc[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2/c1-16(2,3)14(26)23-9-10-4-5-12(17(18,19)20)11(8-10)13(25)24-15-21-6-7-22-15/h4-8H,9H2,1-3H3,(H,23,26)(H2,21,22,24,25)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142264
PNG
(CHEMBL3758186)
Show SMILES CCC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H21ClN4O2/c1-4-17(2,3)15(24)21-10-11-5-6-13(18)12(9-11)14(23)22-16-19-7-8-20-16/h5-9H,4,10H2,1-3H3,(H,21,24)(H2,19,20,22,23)
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n/an/a 1.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096332
PNG
(CHEMBL3577115)
Show SMILES CCn1c2cc(NC)ncc2cc(-c2ccc(F)c(NC(=O)Nc3cc(no3)C(C)(C)C)c2)c1=O
Show InChI InChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34)
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n/an/a 1.20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096323
PNG
(CHEMBL3577123)
Show SMILES CNc1ncc2cc(cnc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C22H27FN6O/c1-13-8-17(23)18(28-21(30)25-7-6-22(2,3)4)10-16(13)14-9-15-12-27-20(24-5)29-19(15)26-11-14/h8-12H,6-7H2,1-5H3,(H2,25,28,30)(H,24,26,27,29)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 1.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096325
PNG
(CHEMBL3577120)
Show SMILES CNc1cc2nc(C)c(cc2cn1)-c1ccc(F)c(NC(=O)NCCC(C)(C)C)c1
Show InChI InChI=1S/C23H28FN5O/c1-14-17(10-16-13-27-21(25-5)12-19(16)28-14)15-6-7-18(24)20(11-15)29-22(30)26-9-8-23(2,3)4/h6-7,10-13H,8-9H2,1-5H3,(H,25,27)(H2,26,29,30)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50096332
PNG
(CHEMBL3577115)
Show SMILES CCn1c2cc(NC)ncc2cc(-c2ccc(F)c(NC(=O)Nc3cc(no3)C(C)(C)C)c2)c1=O
Show InChI InChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34)
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n/an/a 1.90n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096323
PNG
(CHEMBL3577123)
Show SMILES CNc1ncc2cc(cnc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C22H27FN6O/c1-13-8-17(23)18(28-21(30)25-7-6-22(2,3)4)10-16(13)14-9-15-12-27-20(24-5)29-19(15)26-11-14/h8-12H,6-7H2,1-5H3,(H2,25,28,30)(H,24,26,27,29)
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n/an/a 2n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142262
PNG
(CHEMBL3759737)
Show SMILES CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc1ncc[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2/c1-16(2,3)14(26)23-9-10-4-5-12(17(18,19)20)11(8-10)13(25)24-15-21-6-7-22-15/h4-8H,9H2,1-3H3,(H,23,26)(H2,21,22,24,25)
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n/an/a 2.10n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142265
PNG
(CHEMBL3759119)
Show SMILES CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1C
Show InChI InChI=1S/C16H19ClN4O2/c1-9(2)14(22)20-8-11-7-12(13(17)6-10(11)3)15(23)21-16-18-4-5-19-16/h4-7,9H,8H2,1-3H3,(H,20,22)(H2,18,19,21,23)
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n/an/a 2.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 2.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 2.5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096328
PNG
(CHEMBL3577119)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1ccc(F)c(NC(=O)NCCC(C)(C)C)c1
Show InChI InChI=1S/C22H27FN6O/c1-13-16(10-15-12-26-20(24-5)29-19(15)27-13)14-6-7-17(23)18(11-14)28-21(30)25-9-8-22(2,3)4/h6-7,10-12H,8-9H2,1-5H3,(H2,25,28,30)(H,24,26,27,29)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50393041
PNG
(CHEMBL2152711)
Show SMILES CC(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C15H17ClN4O2/c1-9(2)13(21)19-8-10-3-4-12(16)11(7-10)14(22)20-15-17-5-6-18-15/h3-7,9H,8H2,1-2H3,(H,19,21)(H2,17,18,20,22)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096332
PNG
(CHEMBL3577115)
Show SMILES CCn1c2cc(NC)ncc2cc(-c2ccc(F)c(NC(=O)Nc3cc(no3)C(C)(C)C)c2)c1=O
Show InChI InChI=1S/C25H27FN6O3/c1-6-32-19-11-21(27-5)28-13-15(19)9-16(23(32)33)14-7-8-17(26)18(10-14)29-24(34)30-22-12-20(31-35-22)25(2,3)4/h7-13H,6H2,1-5H3,(H,27,28)(H2,29,30,34)
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096325
PNG
(CHEMBL3577120)
Show SMILES CNc1cc2nc(C)c(cc2cn1)-c1ccc(F)c(NC(=O)NCCC(C)(C)C)c1
Show InChI InChI=1S/C23H28FN5O/c1-14-17(10-16-13-27-21(25-5)12-19(16)28-14)15-6-7-18(24)20(11-15)29-22(30)26-9-8-23(2,3)4/h6-7,10-13H,8-9H2,1-5H3,(H,25,27)(H2,26,29,30)
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n/an/a 3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142253
PNG
(CHEMBL3758924)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1ncc([nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H20ClF2N5O2/c1-11(2)19(30)26-9-12-7-15(17(18(23)24)25-8-12)20(31)29-21-27-10-16(28-21)13-3-5-14(22)6-4-13/h3-8,10-11,18H,9H2,1-2H3,(H,26,30)(H2,27,28,29,31)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142254
PNG
(CHEMBL3759288)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClF2N5O2/c1-11(2)20(31)27-10-13-8-16(18(19(24)25)26-9-13)21(32)30-22-28-12(3)17(29-22)14-4-6-15(23)7-5-14/h4-9,11,19H,10H2,1-3H3,(H,27,31)(H2,28,29,30,32)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142252
PNG
(CHEMBL3758953)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc([nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096333
PNG
(CHEMBL3577114)
Show SMILES CNc1cc2n([C@H]3CCOC3)c(=O)c(cc2cn1)-c1ccc(F)c(NC(=O)Nc2cc(no2)C(C)(C)C)c1
Show InChI InChI=1/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/s2
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142262
PNG
(CHEMBL3759737)
Show SMILES CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc1ncc[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O2/c1-16(2,3)14(26)23-9-10-4-5-12(17(18,19)20)11(8-10)13(25)24-15-21-6-7-22-15/h4-8H,9H2,1-3H3,(H,23,26)(H2,21,22,24,25)
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n/an/a 3.20n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142261
PNG
(CHEMBL3758743)
Show SMILES CC(C)(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)
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n/an/a 3.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142250
PNG
(CHEMBL3758980)
Show SMILES CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1F
Show InChI InChI=1S/C15H16ClFN4O2/c1-8(2)13(22)20-7-9-5-10(11(16)6-12(9)17)14(23)21-15-18-3-4-19-15/h3-6,8H,7H2,1-2H3,(H,20,22)(H2,18,19,21,23)
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n/an/a 3.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096331
PNG
(CHEMBL3577116)
Show SMILES CCn1c2cc(NC)ncc2cc(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)c1=O
Show InChI InChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33)
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n/an/a 4.20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096279
PNG
(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
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n/an/a 4.30n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096329
PNG
(CHEMBL3577118)
Show SMILES CNc1cc2nc(C)c(cc2cn1)-c1cc(NC(=O)NCCC(C)(C)C)ccc1C
Show InChI InChI=1S/C24H31N5O/c1-15-7-8-18(29-23(30)26-10-9-24(3,4)5)12-19(15)20-11-17-14-27-22(25-6)13-21(17)28-16(20)2/h7-8,11-14H,9-10H2,1-6H3,(H,25,27)(H2,26,29,30)
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n/an/a 4.30n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase co...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096323
PNG
(CHEMBL3577123)
Show SMILES CNc1ncc2cc(cnc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C22H27FN6O/c1-13-8-17(23)18(28-21(30)25-7-6-22(2,3)4)10-16(13)14-9-15-12-27-20(24-5)29-19(15)26-11-14/h8-12H,6-7H2,1-5H3,(H2,25,28,30)(H,24,26,27,29)
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n/an/a 4.40n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type BRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142263
PNG
(CHEMBL3759709)
Show SMILES Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)
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n/an/a 4.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta...


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50142259
PNG
(CHEMBL3760103)
Show SMILES CC(C)C(=O)NCc1ccc(C(F)F)c(c1)C(=O)Nc1ncc[nH]1
Show InChI InChI=1S/C16H18F2N4O2/c1-9(2)14(23)21-8-10-3-4-11(13(17)18)12(7-10)15(24)22-16-19-5-6-20-16/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H2,19,20,22,24)
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n/an/a 4.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in LPS-induced human whole blood assessed as suppression of PGE2 response after 20 to 24 hrs by LC-MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096331
PNG
(CHEMBL3577116)
Show SMILES CCn1c2cc(NC)ncc2cc(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)c1=O
Show InChI InChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33)
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n/an/a 5.20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of wild type CRAF (unknown origin) assessed as ADP formation measured for 5 hrs by pyruvate kinase/lactate dehydrogenase coupled assay in ...


J Med Chem 58: 4165-79 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00067
BindingDB Entry DOI: 10.7270/Q2ZS2Z85
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 5.30n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 expressed in 293E cells by LC/MS/MS analysis


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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