Found 4 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50012147
(CHEMBL3264059)Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1 |r,wU:1.0,wD:4.7,(7.82,-13.28,;9.15,-14.06,;10.49,-13.3,;11.82,-14.07,;11.81,-15.62,;10.48,-16.38,;9.15,-15.6,;13.15,-16.39,;14.48,-15.62,;14.48,-14.07,;15.81,-13.3,;17.15,-14.07,;18.62,-13.59,;19.53,-14.84,;18.62,-16.1,;19.1,-17.56,;18.07,-18.7,;18.54,-20.16,;20.05,-20.48,;20.53,-21.95,;22.03,-22.27,;22.5,-23.73,;24.01,-24.05,;25.04,-22.9,;24.55,-21.43,;23.05,-21.12,;22.56,-19.66,;21.08,-19.33,;20.6,-17.87,;17.15,-15.62,;15.82,-16.39,)| Show InChI InChI=1S/C21H22FN9/c22-16-2-1-9-24-20(16)29-21-26-10-13(11-27-21)17-12-25-19-8-7-18(30-31(17)19)28-15-5-3-14(23)4-6-15/h1-2,7-12,14-15H,3-6,23H2,(H,28,30)(H,24,26,27,29)/t14-,15- | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
MRC Technology
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
J Med Chem 57: 3570-87 (2014)
Article DOI: 10.1021/jm500342d
BindingDB Entry DOI: 10.7270/Q25T3N2B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50012147
(CHEMBL3264059)Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1 |r,wU:1.0,wD:4.7,(7.82,-13.28,;9.15,-14.06,;10.49,-13.3,;11.82,-14.07,;11.81,-15.62,;10.48,-16.38,;9.15,-15.6,;13.15,-16.39,;14.48,-15.62,;14.48,-14.07,;15.81,-13.3,;17.15,-14.07,;18.62,-13.59,;19.53,-14.84,;18.62,-16.1,;19.1,-17.56,;18.07,-18.7,;18.54,-20.16,;20.05,-20.48,;20.53,-21.95,;22.03,-22.27,;22.5,-23.73,;24.01,-24.05,;25.04,-22.9,;24.55,-21.43,;23.05,-21.12,;22.56,-19.66,;21.08,-19.33,;20.6,-17.87,;17.15,-15.62,;15.82,-16.39,)| Show InChI InChI=1S/C21H22FN9/c22-16-2-1-9-24-20(16)29-21-26-10-13(11-27-21)17-12-25-19-8-7-18(30-31(17)19)28-15-5-3-14(23)4-6-15/h1-2,7-12,14-15H,3-6,23H2,(H,28,30)(H,24,26,27,29)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
MRC Technology
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 57: 3570-87 (2014)
Article DOI: 10.1021/jm500342d
BindingDB Entry DOI: 10.7270/Q25T3N2B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50012147
(CHEMBL3264059)Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1 |r,wU:1.0,wD:4.7,(7.82,-13.28,;9.15,-14.06,;10.49,-13.3,;11.82,-14.07,;11.81,-15.62,;10.48,-16.38,;9.15,-15.6,;13.15,-16.39,;14.48,-15.62,;14.48,-14.07,;15.81,-13.3,;17.15,-14.07,;18.62,-13.59,;19.53,-14.84,;18.62,-16.1,;19.1,-17.56,;18.07,-18.7,;18.54,-20.16,;20.05,-20.48,;20.53,-21.95,;22.03,-22.27,;22.5,-23.73,;24.01,-24.05,;25.04,-22.9,;24.55,-21.43,;23.05,-21.12,;22.56,-19.66,;21.08,-19.33,;20.6,-17.87,;17.15,-15.62,;15.82,-16.39,)| Show InChI InChI=1S/C21H22FN9/c22-16-2-1-9-24-20(16)29-21-26-10-13(11-27-21)17-12-25-19-8-7-18(30-31(17)19)28-15-5-3-14(23)4-6-15/h1-2,7-12,14-15H,3-6,23H2,(H,28,30)(H,24,26,27,29)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
MRC Technology
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 (unknown origin) |
J Med Chem 57: 3570-87 (2014)
Article DOI: 10.1021/jm500342d
BindingDB Entry DOI: 10.7270/Q25T3N2B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50012147
(CHEMBL3264059)Show SMILES N[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3cnc(Nc4ncccc4F)nc3)n2n1 |r,wU:1.0,wD:4.7,(7.82,-13.28,;9.15,-14.06,;10.49,-13.3,;11.82,-14.07,;11.81,-15.62,;10.48,-16.38,;9.15,-15.6,;13.15,-16.39,;14.48,-15.62,;14.48,-14.07,;15.81,-13.3,;17.15,-14.07,;18.62,-13.59,;19.53,-14.84,;18.62,-16.1,;19.1,-17.56,;18.07,-18.7,;18.54,-20.16,;20.05,-20.48,;20.53,-21.95,;22.03,-22.27,;22.5,-23.73,;24.01,-24.05,;25.04,-22.9,;24.55,-21.43,;23.05,-21.12,;22.56,-19.66,;21.08,-19.33,;20.6,-17.87,;17.15,-15.62,;15.82,-16.39,)| Show InChI InChI=1S/C21H22FN9/c22-16-2-1-9-24-20(16)29-21-26-10-13(11-27-21)17-12-25-19-8-7-18(30-31(17)19)28-15-5-3-14(23)4-6-15/h1-2,7-12,14-15H,3-6,23H2,(H,28,30)(H,24,26,27,29)/t14-,15- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
MRC Technology
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
J Med Chem 57: 3570-87 (2014)
Article DOI: 10.1021/jm500342d
BindingDB Entry DOI: 10.7270/Q25T3N2B |
More data for this
Ligand-Target Pair | |
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