BDBM50584761 BUFALIN::Bufalin::CHEBI:517248

SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2

InChI Key InChIKey=QEEBRPGZBVVINN-BMPKRDENSA-N

Data  2 KI  5 IC50

PDB links: 5 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50584761   

TargetCytochrome P450 3A4(Homo sapiens (Human))
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataKi:  1.13E+3nMAssay Description:Inactivation of recombinant human CYP3A4 assessed as inhibition constant using midazolam as substrate preincubated for 5 mins followed by beta-NADP a...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataKi:  2.09E+4nMAssay Description:Inactivation of CYP3A4 in human liver microsomes assessed as inhibition constant using midazolam as substrate preincubated for 5 mins followed by bet...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A7(Homo sapiens)
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataIC50: >1.00E+5nMAssay Description:Time dependent inhibition of recombinant human CYP3A7 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAndrogen receptor(Homo sapiens (Human))TBA
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataIC50:  1.90E+3nMAssay Description:Binding affinity to AR (unknown origin) incubated for 4 hrs by fluorescence polarization assayMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCytochrome P450 3A5(Homo sapiens (Human))
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataIC50:  2.76E+3nMAssay Description:Time dependent inhibition of recombinant human CYP3A5 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataIC50:  1.13E+4nMAssay Description:Time dependent inhibition of recombinant human CYP3A4 incubated for 30 mins in presence of NADPH generating system by LC-MS/MS analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
Shanghai University Of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | Bufalin | CHEBI:517248)
Affinity DataIC50:  450nMAssay Description:Time dependent inhibition of recombinant human CYP3A4 using midazolam as substrate preincubated for 30 mins in presence of NADPH generating system fo...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed