< Back to small molecule database

BDBM50238592

E3L049410
Internal ID: BDB049410
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB049410/BDB049410.sdf
Basic Properties
Compound ID
E3L049410
Internal ID
BDB049410
Molecular formula
C13H18Cl2N2
Molecular weight
273.207000
Exact mass
272.084704
XLogP
3.0826
TPSA
24.0600
HBA / HBD
2 / 2
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
WQEKNMHUZGGWLV-UHFFFAOYSA-N
SMILES
Clc1ccc(CNCC2CCNCC2)cc1Cl
Aliases
BDBM50238592 (preferred) 1-(3,4-dichlorophenyl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50238592 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50238592 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238592 Open - 10.1021/acs.jmedchem.7b00587 PMID: 28650658
PubChem CID16004266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(CNCC2CCNCC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049410/BDB049410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049410/BDB049410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049410/BDB049410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049410/BDB049410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049410/BDB049410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50238592 IC50 27000 nM Low DOI: 10.1021/acs.jmedchem.7b00587
PMID: 28650658 		1