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BDBM178168

E3L007681
Internal ID: BDB007681
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007681/BDB007681.sdf
Basic Properties
Compound ID
E3L007681
Internal ID
BDB007681
Molecular formula
C21H28N6O2
Molecular weight
396.495000
Exact mass
396.227374
XLogP
0.3994
TPSA
102.4100
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
LLTJNJDWFAZMHH-ZVAWYAOSSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCNC2)ncn1
Aliases
BDBM178168 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylamino)pyrimidine-4-carboxamide (source_name) BDBM178168 (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:BDBM178168 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM178168 Open - 10.7270/Q2RN3B7D
PubChem CID117685852 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(NC2CCNC2)ncn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007681/BDB007681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007681/BDB007681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007681/BDB007681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007681/BDB007681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007681/BDB007681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM178168 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1