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BDBM224081

E3L010516
Internal ID: BDB010516
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010516/BDB010516.sdf
Basic Properties
Compound ID
E3L010516
Internal ID
BDB010516
Molecular formula
C29H38N8O3
Molecular weight
546.676000
Exact mass
546.306687
XLogP
5.0751
TPSA
147.3800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 6.74200000 nM
1 activity record(s) imported
InChIKey
BHXMSZBBRLVTPM-KZNAEPCWSA-N
SMILES
CC(C)c1cc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)[nH]c(=O)c1
Aliases
BDBM224081 (preferred) BDBM224081 (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:BDBM224081 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224081 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(-c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)[nH]c(=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010516/BDB010516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010516/BDB010516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010516/BDB010516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010516/BDB010516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010516/BDB010516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224081 IC50 6.742 nM Very high DOI: 10.7270/Q2RF5X1F 1