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BDBM223746

E3L010438
Internal ID: BDB010438
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010438/BDB010438.sdf
Basic Properties
Compound ID
E3L010438
Internal ID
BDB010438
Molecular formula
C28H38N10
Molecular weight
514.682000
Exact mass
514.328091
XLogP
5.6186
TPSA
122.9800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 1.91400000 nM
1 activity record(s) imported
InChIKey
NBXONUCFOYIQCU-GUDVDZBRSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(-c4nnn[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM223746 (preferred) BDBM223746 (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:BDBM223746 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223746 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccnc(-c2nc3nc(-c4nnn[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010438/BDB010438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010438/BDB010438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010438/BDB010438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010438/BDB010438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010438/BDB010438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223746 IC50 1.914 nM Very high DOI: 10.7270/Q2RF5X1F 1