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BDBM225906

E3L010864
Internal ID: BDB010864
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010864/BDB010864.sdf
Basic Properties
Compound ID
E3L010864
Internal ID
BDB010864
Molecular formula
C27H39N7O3
Molecular weight
509.655000
Exact mass
509.311438
XLogP
5.0121
TPSA
123.7500
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 4.21800000 nM
1 activity record(s) imported
InChIKey
DPYXTDHVOFVKQK-KZNAEPCWSA-N
SMILES
CCOC1(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)CCC1
Aliases
BDBM225906 (preferred) BDBM225906 (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:BDBM225906 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM225906 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC1(c2nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010864/BDB010864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010864/BDB010864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010864/BDB010864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010864/BDB010864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010864/BDB010864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM225906 IC50 4.218 nM Very high DOI: 10.7270/Q2RF5X1F 1