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BDBM223744

E3L010436
Internal ID: BDB010436
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010436/BDB010436.sdf
Basic Properties
Compound ID
E3L010436
Internal ID
BDB010436
Molecular formula
C29H42N6O
Molecular weight
490.696000
Exact mass
490.342010
XLogP
6.4918
TPSA
88.7500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 420.00000000 nM
1 activity record(s) imported
InChIKey
BIEZPXUZUSQRET-WLSJHPEUSA-N
SMILES
CC(C)c1ccnc(-c2nc3nc(C(C)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
Aliases
BDBM223744 (preferred) BDBM223744 (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:BDBM223744 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223744 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(C(C)O)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/BDB010436/BDB010436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010436/BDB010436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010436/BDB010436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010436/BDB010436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010436/BDB010436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223744 IC50 420 nM Moderate DOI: 10.7270/Q2RF5X1F 1