< Back to small molecule database

BDBM223754

E3L010446
Internal ID: BDB010446
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010446/BDB010446.sdf
Basic Properties
Compound ID
E3L010446
Internal ID
BDB010446
Molecular formula
C31H41N9O
Molecular weight
555.731000
Exact mass
555.343407
XLogP
5.6161
TPSA
109.6700
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
RKGWXBUXXFDHQT-XAISMOLKSA-N
SMILES
C[C@@H](Nc1nc(-c2nnc[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM223754 (preferred) BDBM223754 (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:BDBM223754 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223754 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(-c2nnc[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)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/BDB010446/BDB010446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010446/BDB010446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010446/BDB010446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010446/BDB010446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010446/BDB010446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223754 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1