< Back to small molecule database

BDBM336999

E3L014451
Internal ID: BDB014451
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014451/BDB014451.sdf
Basic Properties
Compound ID
E3L014451
Internal ID
BDB014451
Molecular formula
C23H25N3O3
Molecular weight
391.471000
Exact mass
391.189592
XLogP
2.1490
TPSA
74.6900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
ZVCIZCPAJITPQB-HXUWFJFHSA-N
SMILES
O=C(COc1cccc2cccnc12)NC[C@@H](O)CN1CCc2ccccc2C1
Aliases
BDBM336999 (preferred) (R)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide (source_name) BDBM336999 (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:BDBM336999 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336999 Open - 10.7270/Q2J1058K; 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID90241758 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc2cccnc12)NC[C@@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014451/BDB014451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014451/BDB014451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014451/BDB014451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014451/BDB014451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014451/BDB014451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336999 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336999 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336999 IC50 11 nM High DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1