< Back to small molecule database

BDBM525701

E3L022599
Internal ID: BDB022599
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022599/BDB022599.sdf
Basic Properties
Compound ID
E3L022599
Internal ID
BDB022599
Molecular formula
C27H27F4N5O3
Molecular weight
545.537000
Exact mass
545.205003
XLogP
4.0798
TPSA
111.5300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
JQOGQOSHAYKGBW-GASCZTMLSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(C(N)=O)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525701 (preferred) N-[5-(5-carbamoyl-2-fluorophenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525701 (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:BDBM525701 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525701 Open - 10.7270/Q2C53Q0K
PubChem CID137376439 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)ccc3F)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/BDB022599/BDB022599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022599/BDB022599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022599/BDB022599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022599/BDB022599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022599/BDB022599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525701 Kd 4 nM Very high DOI: 10.7270/Q2C53Q0K 1