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BDBM336997

E3L014449
Internal ID: BDB014449
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014449/BDB014449.sdf
Basic Properties
Compound ID
E3L014449
Internal ID
BDB014449
Molecular formula
C25H29N3O3
Molecular weight
419.525000
Exact mass
419.220892
XLogP
2.9276
TPSA
74.6900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IZEQSILFMCBRBW-UHFFFAOYSA-N
SMILES
CC(C)(Oc1cccc2cccnc12)C(=O)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336997 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-methyl-2-(quinolin-8-yloxy)propanamide (source_name) BDBM336997 (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:BDBM336997 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336997 Open - 10.7270/Q2J1058K
PubChem CID90241567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1cccc2cccnc12)C(=O)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014449/BDB014449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014449/BDB014449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014449/BDB014449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014449/BDB014449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014449/BDB014449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336997 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1