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BDBM553525

E3L026185
Internal ID: BDB026185
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026185/BDB026185.sdf
Basic Properties
Compound ID
E3L026185
Internal ID
BDB026185
Molecular formula
C25H22F7N5O2
Molecular weight
557.470000
Exact mass
557.166172
XLogP
5.0062
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 0.55200000 nM
1 activity record(s) imported
InChIKey
LVFXOXZDZHZNIX-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cccc(C(F)(F)F)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
Aliases
BDBM553525 (preferred) N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(trifluoromethyl)pyridin-2-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553525 (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:BDBM553525 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553525 Open - 10.7270/Q27W6GD6
PubChem CID138551617 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(-c3cccc(C(F)(F)F)n3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026185/BDB026185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026185/BDB026185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026185/BDB026185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026185/BDB026185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026185/BDB026185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553525 Kd 0.552 nM Very high DOI: 10.7270/Q27W6GD6 1