< Back to small molecule database

US10844044, Example 297

E3L019914
Internal ID: BDB019914
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019914/BDB019914.sdf
Basic Properties
Compound ID
E3L019914
Internal ID
BDB019914
Molecular formula
C29H28F4N4O2
Molecular weight
540.561000
Exact mass
540.214839
XLogP
6.2515
TPSA
78.3100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
JUFSLJSOTQNBPW-NSYGIPOTSA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(CN3C[C@@H](C)OC3=N)cc(-c3cccnc3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473283 (preferred) US10844044, Example 297 (source_name) BDBM473283 (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:BDBM473283 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473283 Open - 10.7270/Q21R6TKB
PubChem CID146455931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(CN3C[C@@H](C)OC3=N)cc(-c3cccnc3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019914/BDB019914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019914/BDB019914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019914/BDB019914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019914/BDB019914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019914/BDB019914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473283 Ki 2.3 nM Very high DOI: 10.7270/Q21R6TKB 1