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US10844044, Example 260

E3L020129
Internal ID: BDB020129
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB020129/BDB020129.sdf
Basic Properties
Compound ID
E3L020129
Internal ID
BDB020129
Molecular formula
C25H20F4N4O2
Molecular weight
484.453000
Exact mass
484.152239
XLogP
5.3198
TPSA
83.9100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
HZCBNCPSFQPVNE-HNNXBMFYSA-N
SMILES
C[C@H](NC(=O)c1cc(Cn2ccoc2=N)cc(-c2cccnc2C(F)(F)F)c1)c1ccc(F)cc1
Aliases
BDBM473506 (preferred) US10844044, Example 260 (source_name) BDBM473506 (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:BDBM473506 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM473506 Open - 10.7270/Q21R6TKB
PubChem CID146456285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)c1cc(Cn2ccoc2=N)cc(-c2cccnc2C(F)(F)F)c1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020129/BDB020129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020129/BDB020129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020129/BDB020129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020129/BDB020129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020129/BDB020129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM473506 Ki 25 nM High DOI: 10.7270/Q21R6TKB 1