< Back to small molecule database

US10807959, Example B4

E3L019711
Internal ID: BDB019711
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019711/BDB019711.sdf
Basic Properties
Compound ID
E3L019711
Internal ID
BDB019711
Molecular formula
C19H21ClN4O
Molecular weight
356.857000
Exact mass
356.140389
XLogP
2.6272
TPSA
65.5200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IKBPIQKPYJVGCZ-UHFFFAOYSA-N
SMILES
Cc1cc(CNC(=O)c2cccc(CNC3=NCCN3)c2)ccc1Cl
Aliases
BDBM468871 (preferred) US10807959, Example B4 (source_name) BDBM468871 (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:BDBM468871 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468871 Open - 10.7270/Q26Q219X
PubChem CID146370960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)c2cccc(CNC3=NCCN3)c2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019711/BDB019711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019711/BDB019711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019711/BDB019711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019711/BDB019711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019711/BDB019711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468871 Ki 12 nM High DOI: 10.7270/Q26Q219X 1