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US10807959, Example 24

E3L019595
Internal ID: BDB019595
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019595/BDB019595.sdf
Basic Properties
Compound ID
E3L019595
Internal ID
BDB019595
Molecular formula
C24H23ClFN5O
Molecular weight
451.933000
Exact mass
451.157516
XLogP
3.8283
TPSA
78.4100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.37000000 nM
1 activity record(s) imported
InChIKey
GVGKNOIQPDRMNV-UHFFFAOYSA-N
SMILES
Cc1ccncc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2cc(F)cc(Cl)c2)c1
Aliases
BDBM468755 (preferred) US10807959, Example 24 (source_name) BDBM468755 (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:BDBM468755 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM468755 Open - 10.7270/Q26Q219X
PubChem CID146370758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccncc1-c1cc(CNC2=NCCN2)cc(C(=O)NCc2cc(F)cc(Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019595/BDB019595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019595/BDB019595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019595/BDB019595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019595/BDB019595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019595/BDB019595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM468755 Ki 0.37 nM Very high DOI: 10.7270/Q26Q219X 1