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BDBM326316

E3L014337
Internal ID: BDB014337
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB014337/BDB014337.sdf
Basic Properties
Compound ID
E3L014337
Internal ID
BDB014337
Molecular formula
C21H21ClN6O2
Molecular weight
424.892000
Exact mass
424.141452
XLogP
4.3163
TPSA
102.4900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
LWQQZEQSCYIXEC-JOCQHMNTSA-N
SMILES
C[C@H]1CC[C@H](Cn2ccc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
Aliases
BDBM326316 (preferred) BDBM326316 (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:BDBM326316 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM326316 Open - 10.7270/Q28917Z1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](Cn2ccc3nc(-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/BDB014337/BDB014337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014337/BDB014337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014337/BDB014337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014337/BDB014337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014337/BDB014337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM326316 IC50 95 nM High DOI: 10.7270/Q28917Z1 1