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BDBM394693

E3L017420
Internal ID: BDB017420
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB017420/BDB017420.sdf
Basic Properties
Compound ID
E3L017420
Internal ID
BDB017420
Molecular formula
C20H25N5O3
Molecular weight
383.452000
Exact mass
383.195740
XLogP
0.4363
TPSA
99.6100
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 794.00000000 nM
1 activity record(s) imported
InChIKey
ZKXZLIFRWWKZRY-QGZVFWFLSA-N
SMILES
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
Aliases
BDBM394693 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (source_name) BDBM394693 (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:BDBM394693 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM394693 Open - 10.7270/Q28K7F1F
PubChem CID117685810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017420/BDB017420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017420/BDB017420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017420/BDB017420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017420/BDB017420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017420/BDB017420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM394693 IC50 794 nM Moderate DOI: 10.7270/Q28K7F1F 1