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US10981898, Example 54

E3L020785
Internal ID: BDB020785
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020785/BDB020785.sdf
Basic Properties
Compound ID
E3L020785
Internal ID
BDB020785
Molecular formula
C33H34Cl2N2O5
Molecular weight
609.550000
Exact mass
608.184478
XLogP
5.4695
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
AVCINXLMIYQZIG-ZQWAWDFXSA-N
SMILES
C[C@](O)(C(=O)N1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM492957 (preferred) US10981898, Example 54 (source_name) BDBM492957 (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:BDBM492957 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492957 Open - 10.7270/Q2154M5V
PubChem CID156907819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(C(=O)N1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020785/BDB020785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020785/BDB020785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020785/BDB020785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020785/BDB020785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020785/BDB020785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492957 IC50 150 nM Moderate DOI: 10.7270/Q2154M5V 1