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BDBM221855

E3L010221
Internal ID: BDB010221
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010221/BDB010221.sdf
Basic Properties
Compound ID
E3L010221
Internal ID
BDB010221
Molecular formula
C29H31F3N10O3
Molecular weight
624.628000
Exact mass
624.253270
XLogP
5.2602
TPSA
156.6800
HBA / HBD
11 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 5.18000000 nM
1 activity record(s) imported
InChIKey
CILBZRHONDAZJD-IWPPFLRJSA-N
SMILES
Cc1noc(C2CCCCN2c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1
Aliases
BDBM221855 (preferred) BDBM221855 (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:BDBM221855 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221855 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C2CCCCN2c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010221/BDB010221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010221/BDB010221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010221/BDB010221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010221/BDB010221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010221/BDB010221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221855 IC50 5.18 nM Very high DOI: 10.7270/Q2RF5X1F 1