< Back to small molecule database

BDBM222698

E3L010278
Internal ID: BDB010278
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010278/BDB010278.sdf
Basic Properties
Compound ID
E3L010278
Internal ID
BDB010278
Molecular formula
C31H34F4N6O2
Molecular weight
598.645000
Exact mass
598.267937
XLogP
7.3088
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 1.93700000 nM
1 activity record(s) imported
InChIKey
WOAACYUNMTYRPG-MOPGFXCFSA-N
SMILES
CCCN(c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)[C@@H](C)c1cccc(F)c1
Aliases
BDBM222698 (preferred) 6-{[(1R)-1-cyclobutylethyl]amino}-8-{[(1S)-1-(3-fluorophenyl)ethyl](propyl)amino}-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid (source_name) BDBM222698 (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:BDBM222698 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222698 Open - 10.7270/Q2RF5X1F
PubChem CID90325653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)[C@@H](C)c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010278/BDB010278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010278/BDB010278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010278/BDB010278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010278/BDB010278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010278/BDB010278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222698 IC50 1.937 nM Very high DOI: 10.7270/Q2RF5X1F 1