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US11319299, Example 191

E3L025805
Internal ID: BDB025805
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025805/BDB025805.sdf
Basic Properties
Compound ID
E3L025805
Internal ID
BDB025805
Molecular formula
C30H33Cl2FN4O2
Molecular weight
571.524000
Exact mass
570.196460
XLogP
6.4172
TPSA
48.0500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
DDEZEMUMMOZZLK-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)N1C
Aliases
BDBM553142 (preferred) US11319299, Example 191 (source_name) BDBM553142 (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:BDBM553142 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553142 Open - 10.7270/Q27W6GD6
PubChem CID137376703 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(-c3ccc(N4CCOCC4)cc3)cc2NC(=O)c2cc(Cl)cc(Cl)c2)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025805/BDB025805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025805/BDB025805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025805/BDB025805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025805/BDB025805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025805/BDB025805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553142 Kd 22 nM High DOI: 10.7270/Q27W6GD6 1