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US11319299, Example 89

E3L025703
Internal ID: BDB025703
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025703/BDB025703.sdf
Basic Properties
Compound ID
E3L025703
Internal ID
BDB025703
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 34.00000000 nM
1 activity record(s) imported
InChIKey
OOLSQXVQUZSLSY-BGYRXZFFSA-N
SMILES
COc1cccc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1
Aliases
BDBM553039 (preferred) US11319299, Example 89 (source_name) BDBM553039 (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:BDBM553039 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553039 Open - 10.7270/Q27W6GD6
PubChem CID137377064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025703/BDB025703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025703/BDB025703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025703/BDB025703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025703/BDB025703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025703/BDB025703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553039 Kd 34 nM High DOI: 10.7270/Q27W6GD6 1