< Back to small molecule database

US11319299, Example 680

E3L026251
Internal ID: BDB026251
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026251/BDB026251.sdf
Basic Properties
Compound ID
E3L026251
Internal ID
BDB026251
Molecular formula
C29H31F3N6O2
Molecular weight
552.601000
Exact mass
552.246059
XLogP
4.7968
TPSA
75.4000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
BRPUXYOFGUISKQ-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)ncn4C)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553593 (preferred) US11319299, Example 680 (source_name) BDBM553593 (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:BDBM553593 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553593 Open - 10.7270/Q27W6GD6
PubChem CID138541620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)ncn4C)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026251/BDB026251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026251/BDB026251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026251/BDB026251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026251/BDB026251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026251/BDB026251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553593 Kd 58 nM High DOI: 10.7270/Q27W6GD6 1