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BDBM224060

E3L010495
Internal ID: BDB010495
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010495/BDB010495.sdf
Basic Properties
Compound ID
E3L010495
Internal ID
BDB010495
Molecular formula
C30H42N6O3
Molecular weight
534.705000
Exact mass
534.331839
XLogP
6.5354
TPSA
115.0500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 4.43800000 nM
1 activity record(s) imported
InChIKey
AYKYKGFLQBHPSX-VAMGGRTRSA-N
SMILES
CCOc1cc(C(C)C)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)n1
Aliases
BDBM224060 (preferred) BDBM224060 (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:BDBM224060 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224060 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)C)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010495/BDB010495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010495/BDB010495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010495/BDB010495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010495/BDB010495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010495/BDB010495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224060 IC50 4.438 nM Very high DOI: 10.7270/Q2RF5X1F 1