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US10981898, Example 27

E3L020777
Internal ID: BDB020777
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020777/BDB020777.sdf
Basic Properties
Compound ID
E3L020777
Internal ID
BDB020777
Molecular formula
C30H27ClN2O3
Molecular weight
499.010000
Exact mass
498.171020
XLogP
5.8910
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
WHLZDVKKTGHCMQ-UHFFFAOYSA-N
SMILES
C=C(C)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM492933 (preferred) US10981898, Example 27 (source_name) BDBM492933 (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:BDBM492933 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492933 Open - 10.7270/Q2154M5V
PubChem CID135281479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020777/BDB020777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020777/BDB020777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020777/BDB020777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020777/BDB020777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020777/BDB020777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492933 IC50 65 nM High DOI: 10.7270/Q2154M5V 1