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BDBM50605355

E3L062735
Internal ID: BDB062735
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062735/BDB062735.sdf
Basic Properties
Compound ID
E3L062735
Internal ID
BDB062735
Molecular formula
C29H29F3N6O2
Molecular weight
550.585000
Exact mass
550.230409
XLogP
5.3868
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
Ki < 0.02000000 nM
2 activity record(s) imported
InChIKey
IRXFPIASUFJVNS-SANMLTNESA-N
SMILES
CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN([C@H](c2cc(OC)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
Aliases
BDBM50605355 (preferred) 2-[(S)-cyclopropyl-(4-methoxypyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605355 (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:BDBM50605355 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605355 Open - 10.7270/Q2JQ153M; 10.1021/acs.jmedchem.3c01529 PMID: 35436124; 38085679
PubChem CID153572492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2cc(Cn3ccnc3)cc3c2CCN([C@H](c2cc(OC)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/BDB062735/BDB062735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062735/BDB062735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062735/BDB062735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062735/BDB062735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062735/BDB062735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605355 Ki <0.02 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605355 Ki <0.02 nM Very high DOI: 10.1021/acs.jmedchem.3c01529
PMID: 38085679 		1