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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'CYP3A-M'   
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
CYP3A-M


(Homo sapiens (Human))
BDBM106203
PNG
(US9695174, I-1)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r|
Show InChI InChI=1/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/s2
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/a7.437



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...


US Patent US9695174 (2017)


BindingDB Entry DOI: 10.7270/Q2DN436B
More data for this
Ligand-Target Pair
CYP3A-M


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
PDB

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/a7.437



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective sub...


US Patent US9695174 (2017)


BindingDB Entry DOI: 10.7270/Q2DN436B
More data for this
Ligand-Target Pair