< Back to small molecule database

BDBM50646929

E3L065167
Internal ID: BDB065167
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065167/BDB065167.sdf
Basic Properties
Compound ID
E3L065167
Internal ID
BDB065167
Molecular formula
C22H22N2O4
Molecular weight
378.428000
Exact mass
378.157957
XLogP
4.2705
TPSA
79.5000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
YIDKQFGMXKRFAQ-UHFFFAOYSA-N
SMILES
COc1cc(C(O)c2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC
Aliases
BDBM50646929 (preferred) [2-(1H-pyrrol-3-yl)-1H-indol-3-yl]-(3,4,5-trimethoxyphenyl)methanol (source_name) BDBM50646929 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646929 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646929 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646929 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID53469636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(O)c2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065167/BDB065167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065167/BDB065167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065167/BDB065167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065167/BDB065167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065167/BDB065167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646929 IC50 90 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646929 IC50 40 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1