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BDBM225910

E3L010867
Internal ID: BDB010867
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010867/BDB010867.sdf
Basic Properties
Compound ID
E3L010867
Internal ID
BDB010867
Molecular formula
C29H35N7O3
Molecular weight
529.645000
Exact mass
529.280138
XLogP
5.2160
TPSA
123.7500
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 2.46600000 nM
1 activity record(s) imported
InChIKey
GBDHRFKBPMOWDI-RUFVAUJOSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3OCc4ccccc43)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM225910 (preferred) BDBM225910 (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:BDBM225910 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM225910 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(-c2noc(=O)[nH]2)nc2nc(C3OCc4ccccc43)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/BDB010867/BDB010867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010867/BDB010867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010867/BDB010867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010867/BDB010867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010867/BDB010867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM225910 IC50 2.466 nM Very high DOI: 10.7270/Q2RF5X1F 1