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BDBM50605321

E3L062701
Internal ID: BDB062701
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062701/BDB062701.sdf
Basic Properties
Compound ID
E3L062701
Internal ID
BDB062701
Molecular formula
C29H31N5O4
Molecular weight
513.598000
Exact mass
513.237604
XLogP
3.6407
TPSA
94.6000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 0.05500000 nM
1 activity record(s) imported
InChIKey
SCAVCMXGKQTZFE-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3OC)C2=O)cc(OC)c1
Aliases
BDBM50605321 (preferred) 2-[(3,5-Dimethoxyphenyl)methyl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methoxy-3-pyridinyl)-3,4-dihydroisoquinolin-1-one (source_name) BDBM50605321 (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:BDBM50605321 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605321 Open - 10.7270/Q2JQ153M PMID: 35436124
PubChem CID168273867 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-c3cccnc3OC)C2=O)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062701/BDB062701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062701/BDB062701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062701/BDB062701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062701/BDB062701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062701/BDB062701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50605321 Ki 0.055 nM Very high DOI: 10.7270/Q2JQ153M
PMID: 35436124 		1