< Back to small molecule database

BDBM50605353

E3L062733
Internal ID: BDB062733
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062733/BDB062733.sdf
Basic Properties
Compound ID
E3L062733
Internal ID
BDB062733
Molecular formula
C30H31F3N6O
Molecular weight
548.613000
Exact mass
548.251144
XLogP
5.9950
TPSA
68.8400
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
Ki < 0.02000000 nM
1 activity record(s) imported
InChIKey
URNMGEJXPZLHRK-MHZLTWQESA-N
SMILES
CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50605353 (preferred) BDBM50605353 (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:BDBM50605353 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605353 Open - 10.7270/Q2JQ153M PMID: 35436124
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062733/BDB062733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062733/BDB062733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062733/BDB062733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062733/BDB062733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062733/BDB062733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605353 Ki <0.02 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1