< Back to small molecule database

US10576064, Example I-292

E3L018075
Internal ID: BDB018075
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018075/BDB018075.sdf
Basic Properties
Compound ID
E3L018075
Internal ID
BDB018075
Molecular formula
C30H27Cl2FN4O2
Molecular weight
565.476000
Exact mass
564.149510
XLogP
5.7932
TPSA
78.6700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 164.00000000 nM
1 activity record(s) imported
InChIKey
ZARWVZYKRKCTBJ-YRIIQKNPSA-N
SMILES
Nc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM432049 (preferred) US10576064, Example I-292 (source_name) BDBM432049 (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:BDBM432049 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432049 Open - 10.7270/Q2NC63KF
PubChem CID118636570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018075/BDB018075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018075/BDB018075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018075/BDB018075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018075/BDB018075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018075/BDB018075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432049 IC50 164 nM Moderate DOI: 10.7270/Q2NC63KF 1