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BDBM50164785

E3L047146
Internal ID: BDB047146
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047146/BDB047146.sdf
Basic Properties
Compound ID
E3L047146
Internal ID
BDB047146
Molecular formula
C27H32F3N7O3
Molecular weight
559.593000
Exact mass
559.251873
XLogP
2.5935
TPSA
98.7300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
YKVQAEICJDUVNC-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Aliases
BDBM50164785 (preferred) N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM50164785 (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:BDBM50164785 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164785 Open - 10.1021/acs.jmedchem.5b01630 PMID: 26958703
PubChem CID127047791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)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/BDB047146/BDB047146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047146/BDB047146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047146/BDB047146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047146/BDB047146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047146/BDB047146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50164785 Kd 210 nM Moderate DOI: 10.1021/acs.jmedchem.5b01630
PMID: 26958703 		1