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Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'mclaren' and Initial = 'j'   
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
Serine protease 1


(Homo sapiens (Human))		BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072286
PNG
((3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072290
PNG
((3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50075121
PNG
(5-[(3aS,8aS)-5-(4-Hydroxy-phenyl)-2-oxo-3,3a,8,8a-...)
Show SMILES NC(=N)CCCCC1[C@@H]2[C@H](Cc3ccc(cc23)-c2ccc(O)cc2)OC1=O
Show InChI InChI=1S/C22H24N2O3/c23-20(24)4-2-1-3-17-21-18-11-14(13-7-9-16(25)10-8-13)5-6-15(18)12-19(21)27-22(17)26/h5-11,17,19,21,25H,1-4,12H2,(H3,23,24)/t17?,19-,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Rattus norvegicus (rat))		BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 17n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50072287
PNG
((3S,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072290
PNG
((3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072287
PNG
((3S,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072282
PNG
((3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072293
PNG
(5-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)CCCC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C12H20N2O2/c13-11(14)7-2-1-4-9-8-5-3-6-10(8)16-12(9)15/h8-10H,1-7H2,(H3,13,14)/t8-,9-,10+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072282
PNG
((3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072282
PNG
((3R,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8-,9+/m1/s1
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n/an/a>50n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Coagulation factor X

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a 73n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50075122
PNG
(5-((3aS,8aS)-2-Oxo-3,3a,8,8a-tetrahydro-2H-indeno[...)
Show SMILES NC(=N)CCCCC1[C@@H]2[C@H](Cc3ccccc23)OC1=O
Show InChI InChI=1S/C16H20N2O2/c17-14(18)8-4-3-7-12-15-11-6-2-1-5-10(11)9-13(15)20-16(12)19/h1-2,5-6,12-13,15H,3-4,7-9H2,(H3,17,18)/t12?,13-,15+/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072286
PNG
((3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
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n/an/a 92n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072290
PNG
((3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
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n/an/a 98n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a>100n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072286
PNG
((3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
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n/an/a>100n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a>100n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a>100n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Mus musculus)		BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 110n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50072293
PNG
(5-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)CCCC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C12H20N2O2/c13-11(14)7-2-1-4-9-8-5-3-6-10(8)16-12(9)15/h8-10H,1-7H2,(H3,13,14)/t8-,9-,10+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072293
PNG
(5-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)CCCC[C@@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C12H20N2O2/c13-11(14)7-2-1-4-9-8-5-3-6-10(8)16-12(9)15/h8-10H,1-7H2,(H3,13,14)/t8-,9-,10+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072291
PNG
(4-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)c1ccc(C[C@@H]2[C@H]3CCC[C@@H]3OC2=O)cc1
Show InChI InChI=1S/C15H18N2O2/c16-14(17)10-6-4-9(5-7-10)8-12-11-2-1-3-13(11)19-15(12)18/h4-7,11-13H,1-3,8H2,(H3,16,17)/t11-,12-,13+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 300n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50075123
PNG
(4-((3R,3aS,8aS)-2-Oxo-3,3a,8,8a-tetrahydro-2H-inde...)
Show SMILES NC(=N)CCC[C@@H]1[C@@H]2[C@H](Cc3ccccc23)OC1=O
Show InChI InChI=1S/C15H18N2O2/c16-13(17)7-3-6-11-14-10-5-2-1-4-9(10)8-12(14)19-15(11)18/h1-2,4-5,11-12,14H,3,6-8H2,(H3,16,17)/t11-,12+,14-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50075120
PNG
(5-[(3R,3aS,8aS)-5-(4-Hydroxy-phenyl)-2-oxo-3,3a,8,...)
Show SMILES CNC(=N)CCCC[C@@H]1[C@@H]2[C@H](Cc3ccc(cc23)-c2ccc(O)cc2)OC1=O
Show InChI InChI=1S/C23H26N2O3/c1-25-21(24)5-3-2-4-18-22-19-12-15(14-8-10-17(26)11-9-14)6-7-16(19)13-20(22)28-23(18)27/h6-12,18,20,22,26H,2-5,13H2,1H3,(H2,24,25)/t18-,20+,22+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50075119
PNG
(5-[(3aR,8aS)-6-(3-Methoxy-phenyl)-3-methyl-2-oxo-3...)
Show SMILES COc1cccc(c1)-c1ccc2[C@H]3[C@H](Cc2c1)OC(=O)C3(C)CCCCC(N)=N
Show InChI InChI=1S/C24H28N2O3/c1-24(11-4-3-8-21(25)26)22-19-10-9-16(15-6-5-7-18(13-15)28-2)12-17(19)14-20(22)29-23(24)27/h5-7,9-10,12-13,20,22H,3-4,8,11,14H2,1-2H3,(H3,25,26)/t20-,22-,24?/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin was determined

Bioorg Med Chem Lett 9: 431-6 (1999)


BindingDB Entry DOI: 10.7270/Q26T0KS3
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Mus musculus)		BDBM50365230
PNG
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072288
PNG
(3-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)c1cccc(C[C@@H]2[C@H]3CCC[C@@H]3OC2=O)c1
Show InChI InChI=1S/C15H18N2O2/c16-14(17)10-4-1-3-9(7-10)8-12-11-5-2-6-13(11)19-15(12)18/h1,3-4,7,11-13H,2,5-6,8H2,(H3,16,17)/t11-,12-,13+/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Rattus norvegicus (rat))		BDBM50365230
PNG
(CHEMBL1956285 | US11903936, Compound DSM265 | US92...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition and measured af...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate addition and measured...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human leukocyte elastase(HLE).

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072291
PNG
(4-((3R,3aR,6aS)-2-Oxo-hexahydro-cyclopenta[b]furan...)
Show SMILES NC(=N)c1ccc(C[C@@H]2[C@H]3CCC[C@@H]3OC2=O)cc1
Show InChI InChI=1S/C15H18N2O2/c16-14(17)10-6-4-9(5-7-10)8-12-11-2-1-3-13(11)19-15(12)18/h4-7,11-13H,1-3,8H2,(H3,16,17)/t11-,12-,13+/m1/s1
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n/an/a 1.68E+4n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured for 10 to 30 mins in presence of NADPH regenerating system by U...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate measured for 10 to 30 mins in presence of NADPH regenerating system by ...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate measured for 10 to 30 mins in presence of NADPH regenerating syste...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50538344
PNG
(CHEMBL4633246)
Show SMILES Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
Show InChI InChI=1S/C16H16F3N3O/c1-9-11(8-21-14(9)15(23)22-12-3-4-12)6-10-2-5-13(20-7-10)16(17,18)19/h2,5,7-8,12,21H,3-4,6H2,1H3,(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured for 10 to 30 mins in presence of NADPH regenerating syste...

J Med Chem 63: 4929-4956 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00311
BindingDB Entry DOI: 10.7270/Q2M90D6Z
More data for this
Ligand-Target Pair
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