< Back to small molecule database

BDBM223697

E3L010405
Internal ID: BDB010405
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010405/BDB010405.sdf
Basic Properties
Compound ID
E3L010405
Internal ID
BDB010405
Molecular formula
C26H38N8O2S
Molecular weight
526.711000
Exact mass
526.283843
XLogP
4.5381
TPSA
117.7600
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 4.39200000 nM
1 activity record(s) imported
InChIKey
QUGPXIGUWNMJBB-PFMBNVRQSA-N
SMILES
CC1CSCCN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223697 (preferred) BDBM223697 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM223697 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223697 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CSCCN1c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010405/BDB010405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010405/BDB010405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010405/BDB010405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010405/BDB010405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010405/BDB010405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223697 IC50 4.392 nM Very high DOI: 10.7270/Q2RF5X1F 1