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BDBM224082

E3L010517
Internal ID: BDB010517
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010517/BDB010517.sdf
Basic Properties
Compound ID
E3L010517
Internal ID
BDB010517
Molecular formula
C25H28ClN7O3
Molecular weight
509.998000
Exact mass
509.194215
XLogP
4.1529
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
IUTCLYNCWIZGES-WKILWMFISA-N
SMILES
C[C@H]1CC[C@H](Cn2c(N3CCOCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
Aliases
BDBM224082 (preferred) BDBM224082 (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:BDBM224082 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224082 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2c(N3CCOCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010517/BDB010517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010517/BDB010517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010517/BDB010517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010517/BDB010517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010517/BDB010517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224082 IC50 72 nM High DOI: 10.7270/Q2RF5X1F 1