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BDBM394563

E3L017418
Internal ID: BDB017418
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB017418/BDB017418.sdf
Basic Properties
Compound ID
E3L017418
Internal ID
BDB017418
Molecular formula
C23H32N6O2
Molecular weight
424.549000
Exact mass
424.258674
XLogP
1.1317
TPSA
93.6200
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
TVFLAWSQGHNPBW-FQEVSTJZSA-N
SMILES
CN1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1
Aliases
BDBM394563 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide (source_name) BDBM394563 (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:BDBM394563 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM394563 Open - 10.7270/Q2RN3B7D
PubChem CID117685623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017418/BDB017418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017418/BDB017418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017418/BDB017418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017418/BDB017418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017418/BDB017418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM394563 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1