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US10807959, Example B5

E3L019712
Internal ID: BDB019712
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019712/BDB019712.sdf
Basic Properties
Compound ID
E3L019712
Internal ID
BDB019712
Molecular formula
C19H21ClN4O
Molecular weight
356.857000
Exact mass
356.140389
XLogP
2.8798
TPSA
65.5200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
ZHGJIKXLESXIHK-UHFFFAOYSA-N
SMILES
CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1
Aliases
BDBM468872 (preferred) US10807959, Example B5 (source_name) BDBM468872 (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:BDBM468872 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468872 Open - 10.7270/Q26Q219X; 10.7270/Q2HQ444G PMID: 34591474
PubChem CID146370875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019712/BDB019712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019712/BDB019712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019712/BDB019712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019712/BDB019712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019712/BDB019712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468872 Kd 22 nM High DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468872 Ki 31 nM High DOI: 10.7270/Q26Q219X 1