< Back to small molecule database

US10844044, Example 223

E3L019983
Internal ID: BDB019983
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019983/BDB019983.sdf
Basic Properties
Compound ID
E3L019983
Internal ID
BDB019983
Molecular formula
C28H31F4N5O
Molecular weight
529.582000
Exact mass
529.246473
XLogP
5.2141
TPSA
66.0500
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
UKWBUCJBBQOGSR-DQEYMECFSA-N
SMILES
Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(N3CCC[C@H]3C(F)(F)F)c2)C2CC2)ccc1F
Aliases
BDBM473354 (preferred) US10844044, Example 223 (source_name) BDBM473354 (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:BDBM473354 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473354 Open - 10.7270/Q21R6TKB
PubChem CID146456465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc([C@@H](NC(=O)c2cc(Cn3ccn(C)c3=N)cc(N3CCC[C@H]3C(F)(F)F)c2)C2CC2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019983/BDB019983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019983/BDB019983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019983/BDB019983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019983/BDB019983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019983/BDB019983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473354 Ki 1.3 nM Very high DOI: 10.7270/Q21R6TKB 1