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BDBM223618

E3L010337
Internal ID: BDB010337
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010337/BDB010337.sdf
Basic Properties
Compound ID
E3L010337
Internal ID
BDB010337
Molecular formula
C25H38N8O2
Molecular weight
482.633000
Exact mass
482.311772
XLogP
4.4426
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 9.97400000 nM
1 activity record(s) imported
InChIKey
VZPQDFDXRVALRO-BRWVUGGUSA-N
SMILES
CCCN(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223618 (preferred) BDBM223618 (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:BDBM223618 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223618 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010337/BDB010337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010337/BDB010337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010337/BDB010337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010337/BDB010337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010337/BDB010337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223618 IC50 9.974 nM Very high DOI: 10.7270/Q2RF5X1F 1