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US10807959, Example 171

E3L019705
Internal ID: BDB019705
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019705/BDB019705.sdf
Basic Properties
Compound ID
E3L019705
Internal ID
BDB019705
Molecular formula
C29H34FN5O3
Molecular weight
519.621000
Exact mass
519.264568
XLogP
4.1810
TPSA
87.2200
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
VAICQJHQHOPZKZ-UHFFFAOYSA-N
SMILES
CNc1c(C(=O)N(C)Cc2cc(OC)cc(OC)c2)cc(CNC2=NCCN2)cc1-c1ccc(F)cc1C
Aliases
BDBM468865 (preferred) US10807959, Example 171 (source_name) BDBM468865 (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:BDBM468865 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468865 Open - 10.7270/Q26Q219X
PubChem CID146370975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1c(C(=O)N(C)Cc2cc(OC)cc(OC)c2)cc(CNC2=NCCN2)cc1-c1ccc(F)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019705/BDB019705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019705/BDB019705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019705/BDB019705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019705/BDB019705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019705/BDB019705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468865 Ki 19 nM High DOI: 10.7270/Q26Q219X 1