< Back to small molecule database

US10844044, Example 2

E3L019827
Internal ID: BDB019827
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB019827/BDB019827.sdf
Basic Properties
Compound ID
E3L019827
Internal ID
BDB019827
Molecular formula
C29H32N6O2
Molecular weight
496.615000
Exact mass
496.258674
XLogP
4.3179
TPSA
97.8200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
Ki < 0.10000000 nM
1 activity record(s) imported
InChIKey
JVLGUFGOOHDVOV-UHFFFAOYSA-N
SMILES
COc1ncc(C)cc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c1
Aliases
BDBM473194 (preferred) US10844044, Example 2 (source_name) BDBM473194 (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:BDBM473194 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473194 Open - 10.7270/Q21R6TKB
PubChem CID146456935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(C)cc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019827/BDB019827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019827/BDB019827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019827/BDB019827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019827/BDB019827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019827/BDB019827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473194 Ki <0.1 nM Very high DOI: 10.7270/Q21R6TKB 1