< Back to small molecule database

BDBM223625

E3L010343
Internal ID: BDB010343
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010343/BDB010343.sdf
Basic Properties
Compound ID
E3L010343
Internal ID
BDB010343
Molecular formula
C27H33F3N6O3
Molecular weight
546.594000
Exact mass
546.256624
XLogP
5.2914
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 2.26200000 nM
1 activity record(s) imported
InChIKey
DJMGBPCVQWRTTN-MLYOOKFZSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C(F)(F)F
Aliases
BDBM223625 (preferred) BDBM223625 (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:BDBM223625 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223625 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010343/BDB010343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010343/BDB010343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010343/BDB010343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010343/BDB010343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010343/BDB010343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223625 IC50 2.262 nM Very high DOI: 10.7270/Q2RF5X1F 1