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BDBM50164795

E3L047156
Internal ID: BDB047156
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047156/BDB047156.sdf
Basic Properties
Compound ID
E3L047156
Internal ID
BDB047156
Molecular formula
C25H25F3N6O3
Molecular weight
514.508000
Exact mass
514.194023
XLogP
3.4182
TPSA
110.4300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 4
Activity summary
Kd unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
OJAXIKLEQGASLZ-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1
Aliases
BDBM50164795 (preferred) N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM50164795 (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:BDBM50164795 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164795 Open - 10.1021/acs.jmedchem.5b01630 PMID: 26958703
PubChem CID127046292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047156/BDB047156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047156/BDB047156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047156/BDB047156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047156/BDB047156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047156/BDB047156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50164795 Kd 30 nM High DOI: 10.1021/acs.jmedchem.5b01630
PMID: 26958703 		1