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BDBM50520120

E3L058983
Internal ID: BDB058983
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058983/BDB058983.sdf
Basic Properties
Compound ID
E3L058983
Internal ID
BDB058983
Molecular formula
C29H28ClFN4O
Molecular weight
503.021000
Exact mass
502.193567
XLogP
5.6292
TPSA
54.0200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 0.02700000 nM
1 activity record(s) imported
InChIKey
HNKHSIKLIGVXPW-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)ccc1Cl
Aliases
BDBM50520120 (preferred) 2-[(4-Chloro-3-methylphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one (source_name) BDBM50520120 (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:BDBM50520120 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520120 Open - 10.1021/acs.jmedchem.9b01608 PMID: 31858797
PubChem CID153572631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058983/BDB058983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058983/BDB058983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058983/BDB058983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058983/BDB058983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058983/BDB058983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50520120 Kd 0.027 nM Very high DOI: 10.1021/acs.jmedchem.9b01608
PMID: 31858797 		1