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BDBM224295

E3L010718
Internal ID: BDB010718
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010718/BDB010718.sdf
Basic Properties
Compound ID
E3L010718
Internal ID
BDB010718
Molecular formula
C31H42N6O3
Molecular weight
546.716000
Exact mass
546.331839
XLogP
5.9193
TPSA
105.4000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.54780000 nM
1 activity record(s) imported
InChIKey
YZQMOCBVNBZDLT-XAISMOLKSA-N
SMILES
CC[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
Aliases
BDBM224295 (preferred) BDBM224295 (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:BDBM224295 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224295 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010718/BDB010718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010718/BDB010718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010718/BDB010718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010718/BDB010718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010718/BDB010718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224295 IC50 0.5478 nM Very high DOI: 10.7270/Q2RF5X1F 1