< Back to small molecule database

BDBM525703

E3L022601
Internal ID: BDB022601
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022601/BDB022601.sdf
Basic Properties
Compound ID
E3L022601
Internal ID
BDB022601
Molecular formula
C27H26F5N5O3
Molecular weight
563.527000
Exact mass
563.195581
XLogP
4.2189
TPSA
111.5300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
40 / 4
Activity summary
Kd unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
DGFHHFXOZVNTQT-OKILXGFUSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(C(N)=O)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525703 (preferred) N-[5-(5-carbamoyl-2,4-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525703 (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:BDBM525703 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525703 Open - 10.7270/Q2C53Q0K
PubChem CID138558066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3cc(C(N)=O)c(F)cc3F)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/BDB022601/BDB022601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022601/BDB022601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022601/BDB022601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022601/BDB022601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022601/BDB022601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525703 Kd 9 nM Very high DOI: 10.7270/Q2C53Q0K 1