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BDBM50164788

E3L047149
Internal ID: BDB047149
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047149/BDB047149.sdf
Basic Properties
Compound ID
E3L047149
Internal ID
BDB047149
Molecular formula
C20H24N4O3
Molecular weight
368.437000
Exact mass
368.184841
XLogP
3.2157
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
GJFKROIMAOLXMH-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
Aliases
BDBM50164788 (preferred) 3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (source_name) BDBM50164788 (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:BDBM50164788 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50164788 Open - 10.1021/acs.jmedchem.5b01630 PMID: 26958703
PubChem CID127045996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047149/BDB047149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047149/BDB047149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047149/BDB047149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047149/BDB047149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047149/BDB047149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50164788 Kd 390 nM Moderate DOI: 10.1021/acs.jmedchem.5b01630
PMID: 26958703 		1