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US10981898, Example 19

E3L020772
Internal ID: BDB020772
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020772/BDB020772.sdf
Basic Properties
Compound ID
E3L020772
Internal ID
BDB020772
Molecular formula
C30H31Cl2NO3
Molecular weight
524.488000
Exact mass
523.168099
XLogP
7.2847
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
ONXUOCISKNKLEO-UHFFFAOYSA-N
SMILES
CCC1(COC2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1
Aliases
BDBM492926 (preferred) US10981898, Example 19 (source_name) BDBM492926 (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:BDBM492926 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492926 Open - 10.7270/Q2154M5V
PubChem CID156907814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(COC2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020772/BDB020772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020772/BDB020772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020772/BDB020772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020772/BDB020772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020772/BDB020772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492926 IC50 22 nM High DOI: 10.7270/Q2154M5V 1