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BDBM223759

E3L010451
Internal ID: BDB010451
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010451/BDB010451.sdf
Basic Properties
Compound ID
E3L010451
Internal ID
BDB010451
Molecular formula
C31H42N6O2
Molecular weight
530.717000
Exact mass
530.336925
XLogP
6.0336
TPSA
85.1700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
IDPXRIFCZDEIPJ-YNMPZUNCSA-N
SMILES
CC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1
Aliases
BDBM223759 (preferred) BDBM223759 (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:BDBM223759 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223759 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010451/BDB010451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010451/BDB010451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010451/BDB010451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010451/BDB010451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010451/BDB010451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223759 IC50 53 nM High DOI: 10.7270/Q2RF5X1F 2 source records