Found 3 hits for monomerid = 50017298 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50017298
(CHEMBL3288010)Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc4ccccn4n3)c2)C[C@@H](C)N1 |r,wU:30.35,27.28,47.53,1.0,(29.15,-21.92,;30.48,-21.15,;30.48,-19.62,;31.81,-18.86,;31.8,-17.32,;30.47,-16.56,;29.13,-17.33,;27.8,-16.57,;27.79,-15.03,;29.12,-14.25,;30.45,-15.01,;26.45,-14.26,;25.12,-15.05,;23.78,-14.28,;23.78,-12.73,;25.11,-11.97,;25.11,-10.42,;23.77,-9.65,;22.44,-10.43,;21.09,-9.65,;21.09,-8.1,;19.76,-7.34,;22.43,-7.34,;23.77,-8.1,;25.1,-7.32,;25.1,-5.78,;26.44,-8.09,;27.77,-7.31,;29.11,-8.09,;30.44,-7.32,;30.45,-5.78,;29.11,-5,;27.77,-5.78,;31.79,-5,;33.12,-5.78,;33.12,-7.32,;34.36,-4.86,;34.34,-3.33,;35.79,-2.83,;36.4,-1.43,;37.92,-1.24,;38.84,-2.48,;38.23,-3.89,;36.71,-4.07,;35.83,-5.32,;26.45,-12.73,;33.14,-19.6,;33.14,-21.14,;34.48,-21.91,;31.82,-21.92,)| Show InChI InChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31-,32+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
J Med Chem 57: 4661-76 (2014)
Article DOI: 10.1021/jm5001216 BindingDB Entry DOI: 10.7270/Q2708302 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50017298
(CHEMBL3288010)Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc4ccccn4n3)c2)C[C@@H](C)N1 |r,wU:30.35,27.28,47.53,1.0,(29.15,-21.92,;30.48,-21.15,;30.48,-19.62,;31.81,-18.86,;31.8,-17.32,;30.47,-16.56,;29.13,-17.33,;27.8,-16.57,;27.79,-15.03,;29.12,-14.25,;30.45,-15.01,;26.45,-14.26,;25.12,-15.05,;23.78,-14.28,;23.78,-12.73,;25.11,-11.97,;25.11,-10.42,;23.77,-9.65,;22.44,-10.43,;21.09,-9.65,;21.09,-8.1,;19.76,-7.34,;22.43,-7.34,;23.77,-8.1,;25.1,-7.32,;25.1,-5.78,;26.44,-8.09,;27.77,-7.31,;29.11,-8.09,;30.44,-7.32,;30.45,-5.78,;29.11,-5,;27.77,-5.78,;31.79,-5,;33.12,-5.78,;33.12,-7.32,;34.36,-4.86,;34.34,-3.33,;35.79,-2.83,;36.4,-1.43,;37.92,-1.24,;38.84,-2.48,;38.23,-3.89,;36.71,-4.07,;35.83,-5.32,;26.45,-12.73,;33.14,-19.6,;33.14,-21.14,;34.48,-21.91,;31.82,-21.92,)| Show InChI InChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31-,32+ | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 398 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
J Med Chem 57: 4661-76 (2014)
Article DOI: 10.1021/jm5001216 BindingDB Entry DOI: 10.7270/Q2708302 |
More data for this Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4B
(Homo sapiens (Human)) | BDBM50017298
(CHEMBL3288010)Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc4ccccn4n3)c2)C[C@@H](C)N1 |r,wU:30.35,27.28,47.53,1.0,(29.15,-21.92,;30.48,-21.15,;30.48,-19.62,;31.81,-18.86,;31.8,-17.32,;30.47,-16.56,;29.13,-17.33,;27.8,-16.57,;27.79,-15.03,;29.12,-14.25,;30.45,-15.01,;26.45,-14.26,;25.12,-15.05,;23.78,-14.28,;23.78,-12.73,;25.11,-11.97,;25.11,-10.42,;23.77,-9.65,;22.44,-10.43,;21.09,-9.65,;21.09,-8.1,;19.76,-7.34,;22.43,-7.34,;23.77,-8.1,;25.1,-7.32,;25.1,-5.78,;26.44,-8.09,;27.77,-7.31,;29.11,-8.09,;30.44,-7.32,;30.45,-5.78,;29.11,-5,;27.77,-5.78,;31.79,-5,;33.12,-5.78,;33.12,-7.32,;34.36,-4.86,;34.34,-3.33,;35.79,-2.83,;36.4,-1.43,;37.92,-1.24,;38.84,-2.48,;38.23,-3.89,;36.71,-4.07,;35.83,-5.32,;26.45,-12.73,;33.14,-19.6,;33.14,-21.14,;34.48,-21.91,;31.82,-21.92,)| Show InChI InChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31-,32+ | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 0.0251 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis |
J Med Chem 57: 4661-76 (2014)
Article DOI: 10.1021/jm5001216 BindingDB Entry DOI: 10.7270/Q2708302 |
More data for this Ligand-Target Pair | |