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BDBM553288

E3L025950
Internal ID: BDB025950
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025950/BDB025950.sdf
Basic Properties
Compound ID
E3L025950
Internal ID
BDB025950
Molecular formula
C28H31F4N7O3
Molecular weight
589.594000
Exact mass
589.242451
XLogP
3.6075
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 0.24400000 nM
1 activity record(s) imported
InChIKey
QGVRGEHNYHKLBA-WMZOPIPTSA-N
SMILES
C[C@H]1CN(c2cc(F)c(-c3cnc(N(C)[C@H]4CCOC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
Aliases
BDBM553288 (preferred) N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[methyl-[(3S)-oxolan-3-yl]amino]pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553288 (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:BDBM553288 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553288 Open - 10.7270/Q27W6GD6
PubChem CID138551358 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(-c3cnc(N(C)[C@H]4CCOC4)nc3)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/BDB025950/BDB025950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025950/BDB025950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025950/BDB025950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025950/BDB025950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025950/BDB025950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553288 Kd 0.244 nM Very high DOI: 10.7270/Q27W6GD6 1