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BDBM50605322

E3L062702
Internal ID: BDB062702
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062702/BDB062702.sdf
Basic Properties
Compound ID
E3L062702
Internal ID
BDB062702
Molecular formula
C30H33N5O3
Molecular weight
511.626000
Exact mass
511.258340
XLogP
4.2489
TPSA
85.3700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.02200000 nM
1 activity record(s) imported
InChIKey
OABHMYNMKKCFRT-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)cnc3C)C2=O)cc(OC)c1
Aliases
BDBM50605322 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-5-(2,5-dimethyl-3-pyridinyl)-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605322 (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:BDBM50605322 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605322 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168270681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cc(C)cnc3C)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062702/BDB062702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062702/BDB062702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062702/BDB062702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062702/BDB062702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062702/BDB062702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605322 Ki 0.022 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1