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BDBM224655

E3L010760
Internal ID: BDB010760
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010760/BDB010760.sdf
Basic Properties
Compound ID
E3L010760
Internal ID
BDB010760
Molecular formula
C26H24ClN7O2S
Molecular weight
534.045000
Exact mass
533.140072
XLogP
5.8625
TPSA
115.3800
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 3.13800000 nM
1 activity record(s) imported
InChIKey
QWDOCKKFSQXMAA-WKILWMFISA-N
SMILES
C[C@H]1CC[C@H](Cn2c(Sc3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM224655 (preferred) BDBM224655 (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:BDBM224655 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224655 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(Sc3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010760/BDB010760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010760/BDB010760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010760/BDB010760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010760/BDB010760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010760/BDB010760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224655 IC50 3.138 nM Very high DOI: 10.7270/Q2RF5X1F 1