< Back to small molecule database

US10844044, Example 256

E3L020113
Internal ID: BDB020113
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020113/BDB020113.sdf
Basic Properties
Compound ID
E3L020113
Internal ID
BDB020113
Molecular formula
C30H28F4N4O2
Molecular weight
552.572000
Exact mass
552.214839
XLogP
6.5807
TPSA
83.9100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
IPVTYKZELOSEOZ-SANMLTNESA-N
SMILES
CCc1coc(=N)n1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
Aliases
BDBM473490 (preferred) US10844044, Example 256 (source_name) BDBM473490 (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:BDBM473490 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473490 Open - 10.7270/Q21R6TKB
PubChem CID146456469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1coc(=N)n1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020113/BDB020113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020113/BDB020113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020113/BDB020113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020113/BDB020113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020113/BDB020113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473490 Ki 2.7 nM Very high DOI: 10.7270/Q21R6TKB 1