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US11319299, Example 199

E3L025813
Internal ID: BDB025813
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025813/BDB025813.sdf
Basic Properties
Compound ID
E3L025813
Internal ID
BDB025813
Molecular formula
C26H29F4N7O2S
Molecular weight
579.624000
Exact mass
579.203957
XLogP
4.2956
TPSA
86.7200
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
JIQDKYPMGHRZCX-HNNXBMFYSA-N
SMILES
Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1
Aliases
BDBM553150 (preferred) US11319299, Example 199 (source_name) BDBM553150 (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:BDBM553150 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553150 Open - 10.7270/Q27W6GD6
PubChem CID138551434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025813/BDB025813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025813/BDB025813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025813/BDB025813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025813/BDB025813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025813/BDB025813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553150 Kd 23 nM High DOI: 10.7270/Q27W6GD6 1