< Back to small molecule database

US11319299, Example 86

E3L025700
Internal ID: BDB025700
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025700/BDB025700.sdf
Basic Properties
Compound ID
E3L025700
Internal ID
BDB025700
Molecular formula
C29H35FN6O3
Molecular weight
534.636000
Exact mass
534.275467
XLogP
3.9090
TPSA
83.0600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 204.00000000 nM
1 activity record(s) imported
InChIKey
KWCHDMIGMKTOPV-BGYRXZFFSA-N
SMILES
COc1ccccc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
Aliases
BDBM553036 (preferred) US11319299, Example 86 (source_name) BDBM553036 (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:BDBM553036 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553036 Open - 10.7270/Q27W6GD6
PubChem CID137377514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1C[C@@H](C)N(C)[C@@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025700/BDB025700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025700/BDB025700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025700/BDB025700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025700/BDB025700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025700/BDB025700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553036 Kd 204 nM Moderate DOI: 10.7270/Q27W6GD6 1