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BDBM553423

E3L026083
Internal ID: BDB026083
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026083/BDB026083.sdf
Basic Properties
Compound ID
E3L026083
Internal ID
BDB026083
Molecular formula
C30H34F4N6O3S
Molecular weight
634.700000
Exact mass
634.234923
XLogP
5.4999
TPSA
110.4300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 1.47000000 nM
1 activity record(s) imported
InChIKey
NLQDKMRAOZJVCF-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ncc(C(=O)NC4CCCCC4)s3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553423 (preferred) N-cyclohexyl-2-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1,3-thiazole-5-carboxamide (source_name) BDBM553423 (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:BDBM553423 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553423 Open - 10.7270/Q27W6GD6
PubChem CID138541631 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(-c3ncc(C(=O)NC4CCCCC4)s3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026083/BDB026083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026083/BDB026083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026083/BDB026083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026083/BDB026083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026083/BDB026083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553423 Kd 1.47 nM Very high DOI: 10.7270/Q27W6GD6 1