< Back to small molecule database

US10807959, Example 67

E3L019637
Internal ID: BDB019637
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019637/BDB019637.sdf
Basic Properties
Compound ID
E3L019637
Internal ID
BDB019637
Molecular formula
C26H24ClF3N4O
Molecular weight
500.952000
Exact mass
500.159074
XLogP
5.9411
TPSA
66.3800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
ISGMRSHKUHZIEN-UHFFFAOYSA-N
SMILES
Cc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3cccnc3C(F)(F)F)c2)ccc1Cl
Aliases
BDBM468797 (preferred) US10807959, Example 67 (source_name) BDBM468797 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM468797 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468797 Open - 10.7270/Q26Q219X
PubChem CID146371019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3cccnc3C(F)(F)F)c2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019637/BDB019637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019637/BDB019637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019637/BDB019637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019637/BDB019637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019637/BDB019637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468797 Ki <0.1 nM Very high DOI: 10.7270/Q26Q219X 1