BDBM50584761 BUFALIN::Bufalin::CHEBI:517248

SMILES C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O

InChI Key InChIKey=QEEBRPGZBVVINN-UHFFFAOYSA-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
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50584761   

TargetCytochrome P450 3A4(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed
TargetCytochrome P450 3A5(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed
TargetCytochrome P450 3A7(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed
TargetAndrogen receptor(Human)
Nanjing University of Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
4/21/2024
Entry Details
PubMed
TargetCytochrome P450 3A4(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL
LigandPNGBDBM50584761(BUFALIN | CHEBI:517248 | Bufalin)
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 Depth
Date in BDB:
3/6/2023
Entry Details Article
PubMed