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US11319299, Example 246

E3L025859
Internal ID: BDB025859
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025859/BDB025859.sdf
Basic Properties
Compound ID
E3L025859
Internal ID
BDB025859
Molecular formula
C31H37F4N7O3
Molecular weight
631.675000
Exact mass
631.289401
XLogP
4.3949
TPSA
95.8300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 2.51000000 nM
1 activity record(s) imported
InChIKey
XVAVYLGVIGIDHZ-FGYAAKKASA-N
SMILES
C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
Aliases
BDBM553196 (preferred) US11319299, Example 246 (source_name) BDBM553196 (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:BDBM553196 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553196 Open - 10.7270/Q27W6GD6
PubChem CID138541749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025859/BDB025859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025859/BDB025859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025859/BDB025859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025859/BDB025859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025859/BDB025859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553196 Kd 2.51 nM Very high DOI: 10.7270/Q27W6GD6 1