< Back to small molecule database

US20230338337, Example 24

E3L031398
Internal ID: BDB031398
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031398/BDB031398.sdf
Basic Properties
Compound ID
E3L031398
Internal ID
BDB031398
Molecular formula
C29H26ClFN2O3
Molecular weight
504.989000
Exact mass
504.161599
XLogP
5.2487
TPSA
84.5600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 7.50000000 nM
1 activity record(s) imported
InChIKey
OSKAYFGMQNOSFH-YWYJHBEMSA-N
SMILES
CC1CC1(O)[C@@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(C#N)cc1
Aliases
BDBM628501 (preferred) US20230338337, Example 24 (source_name) BDBM628501 (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:BDBM628501 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628501 Open - 10.7270/Q2FJ2MZX
PubChem CID172636746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1(O)[C@@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031398/BDB031398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031398/BDB031398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031398/BDB031398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031398/BDB031398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031398/BDB031398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628501 IC50 7.5 nM Very high DOI: 10.7270/Q2FJ2MZX 1