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BDBM50164770

E3L047144
Internal ID: BDB047144
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047144/BDB047144.sdf
Basic Properties
Compound ID
E3L047144
Internal ID
BDB047144
Molecular formula
C27H24F3N5O2
Molecular weight
507.516000
Exact mass
507.188210
XLogP
4.6130
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
BHSUCGLRVZHATB-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50164770 (preferred) N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide (source_name) BDBM50164770 (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:BDBM50164770 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164770 Open - 10.1021/acs.jmedchem.5b01630 PMID: 26958703
PubChem CID76871930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047144/BDB047144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047144/BDB047144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047144/BDB047144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047144/BDB047144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047144/BDB047144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50164770 Kd 50 nM High DOI: 10.1021/acs.jmedchem.5b01630
PMID: 26958703 		1