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US11319299, Example 592

E3L026167
Internal ID: BDB026167
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026167/BDB026167.sdf
Basic Properties
Compound ID
E3L026167
Internal ID
BDB026167
Molecular formula
C28H29F4N5O3
Molecular weight
559.564000
Exact mass
559.220653
XLogP
4.1481
TPSA
100.6700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 6.80000000 nM
1 activity record(s) imported
InChIKey
NWWYQJMLOGIQFP-GASCZTMLSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553507 (preferred) US11319299, Example 592 (source_name) BDBM553507 (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:BDBM553507 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553507 Open - 10.7270/Q27W6GD6
PubChem CID137377284 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(C(N)=O)c(F)c3)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/BDB026167/BDB026167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026167/BDB026167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026167/BDB026167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026167/BDB026167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026167/BDB026167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553507 Kd 6.8 nM Very high DOI: 10.7270/Q27W6GD6 1