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BDBM50164786

E3L047147
Internal ID: BDB047147
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047147/BDB047147.sdf
Basic Properties
Compound ID
E3L047147
Internal ID
BDB047147
Molecular formula
C28H28N4O
Molecular weight
436.559000
Exact mass
436.226312
XLogP
5.2143
TPSA
48.4700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
SGTMEYAZQRHDJV-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1
Aliases
BDBM50164786 (preferred) 3-Methyl-~{n}-[2-(4-Methylpiperazin-1-Yl)-5-Quinolin-3-Yl-Phenyl]benzamide (source_name) BDBM50164786 (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:BDBM50164786 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164786 Open - 10.1021/acs.jmedchem.5b01630 PMID: 26958703
PubChem CID91995965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047147/BDB047147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047147/BDB047147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047147/BDB047147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047147/BDB047147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047147/BDB047147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50164786 Kd 720 nM Moderate DOI: 10.1021/acs.jmedchem.5b01630
PMID: 26958703 		1