< Back to small molecule database

BDBM468828

E3L019668
Internal ID: BDB019668
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019668/BDB019668.sdf
Basic Properties
Compound ID
E3L019668
Internal ID
BDB019668
Molecular formula
C22H22FN7O2
Molecular weight
435.463000
Exact mass
435.181901
XLogP
1.2582
TPSA
124.1600
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
ZBXJRWSJCZDGIY-UHFFFAOYSA-N
SMILES
Cc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(=O)[nH]c2)n1
Aliases
BDBM468828 (preferred) 4-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-6-(6-fluoro-2-methyl-3-pyridinyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyridine-2-carboxamide (source_name) BDBM468828 (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:BDBM468828 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468828 Open - 10.7270/Q26Q219X
PubChem CID146370952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(F)ccc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2ccc(=O)[nH]c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019668/BDB019668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019668/BDB019668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019668/BDB019668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019668/BDB019668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019668/BDB019668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468828 Ki 23 nM High DOI: 10.7270/Q26Q219X 1