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BDBM50646930

E3L065168
Internal ID: BDB065168
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065168/BDB065168.sdf
Basic Properties
Compound ID
E3L065168
Internal ID
BDB065168
Molecular formula
C28H26N2O5S
Molecular weight
502.592000
Exact mass
502.156243
XLogP
5.4900
TPSA
82.5500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
KTTHUXOEXYKHFJ-UHFFFAOYSA-N
SMILES
COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
Aliases
BDBM50646930 (preferred) 2-[1-(benzenesulfonyl)pyrrol-3-yl]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole (source_name) BDBM50646930 (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:BDBM50646930 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646930 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646930 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID71546668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065168/BDB065168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065168/BDB065168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065168/BDB065168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065168/BDB065168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065168/BDB065168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646930 IC50 10 nM Very high DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646930 IC50 20 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1