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BDBM223684

E3L010396
Internal ID: BDB010396
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010396/BDB010396.sdf
Basic Properties
Compound ID
E3L010396
Internal ID
BDB010396
Molecular formula
C27H38N12O2
Molecular weight
562.683000
Exact mass
562.324068
XLogP
3.4614
TPSA
161.3600
HBA / HBD
11 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 6.76200000 nM
1 activity record(s) imported
InChIKey
NEVIUMRHVHPVKF-MTNOOBJLSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCC[C@H]3c3nnnn3C)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223684 (preferred) BDBM223684 (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:BDBM223684 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223684 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCC[C@H]3c3nnnn3C)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010396/BDB010396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010396/BDB010396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010396/BDB010396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010396/BDB010396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010396/BDB010396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223684 IC50 6.762 nM Very high DOI: 10.7270/Q2RF5X1F 1