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US10807959, Example B30

E3L019737
Internal ID: BDB019737
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019737/BDB019737.sdf
Basic Properties
Compound ID
E3L019737
Internal ID
BDB019737
Molecular formula
C20H22F2N4O3
Molecular weight
404.417000
Exact mass
404.165997
XLogP
1.9608
TPSA
83.9800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 5.32000000 nM
1 activity record(s) imported
InChIKey
LHHKQJQQYAPCPQ-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(=O)NCc2cc(F)c(F)c(CNC3=NCCN3)c2)c1
Aliases
BDBM468897 (preferred) US10807959, Example B30 (source_name) BDBM468897 (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:BDBM468897 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468897 Open - 10.7270/Q26Q219X
PubChem CID146388406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(=O)NCc2cc(F)c(F)c(CNC3=NCCN3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019737/BDB019737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019737/BDB019737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019737/BDB019737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019737/BDB019737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019737/BDB019737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468897 Ki 5.32 nM Very high DOI: 10.7270/Q26Q219X 1