< Back to small molecule database

US10844044, Example 9

E3L019855
Internal ID: BDB019855
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019855/BDB019855.sdf
Basic Properties
Compound ID
E3L019855
Internal ID
BDB019855
Molecular formula
C29H30FN5O
Molecular weight
483.591000
Exact mass
483.243439
XLogP
5.0534
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 0.15000000 nM
1 activity record(s) imported
InChIKey
SSPGQCWIFWWIMQ-UHFFFAOYSA-N
SMILES
Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)C2CC2)c1
Aliases
BDBM473222 (preferred) US10844044, Example 9 (source_name) BDBM473222 (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:BDBM473222 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473222 Open - 10.7270/Q21R6TKB
PubChem CID146456308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(C(NC(=O)c2cc(Cn3ccn(C)c3=N)cc(-c3ccc(F)cc3C)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019855/BDB019855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019855/BDB019855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019855/BDB019855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019855/BDB019855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019855/BDB019855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473222 Ki 0.15 nM Very high DOI: 10.7270/Q21R6TKB 1