< Back to small molecule database

BDBM553644

E3L026302
Internal ID: BDB026302
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026302/BDB026302.sdf
Basic Properties
Compound ID
E3L026302
Internal ID
BDB026302
Molecular formula
C33H36F5N5O3
Molecular weight
645.673000
Exact mass
645.273831
XLogP
6.1825
TPSA
97.5400
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
46 / 5
Activity summary
Kd unknown 2.76000000 nM
1 activity record(s) imported
InChIKey
YSYLZJGMPBUTMM-KDURUIRLSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc(C(=O)NC4CCCCC4)c(F)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553644 (preferred) N-[5-[4-(cyclohexylcarbamoyl)-3-fluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553644 (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:BDBM553644 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553644 Open - 10.7270/Q27W6GD6
PubChem CID137377006 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(-c3ccc(C(=O)NC4CCCCC4)c(F)c3)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/BDB026302/BDB026302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026302/BDB026302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026302/BDB026302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026302/BDB026302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026302/BDB026302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553644 Kd 2.76 nM Very high DOI: 10.7270/Q27W6GD6 1