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BDBM337142

E3L014594
Internal ID: BDB014594
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014594/BDB014594.sdf
Basic Properties
Compound ID
E3L014594
Internal ID
BDB014594
Molecular formula
C27H36N4O5
Molecular weight
496.608000
Exact mass
496.268570
XLogP
0.6628
TPSA
103.3700
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
HIHHLBITFNYPBP-XMMPIXPASA-N
SMILES
O=C(COc1cccc(C(=O)NCCN2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337142 (preferred) 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-morpholin-4-ylethyl)benzamide (source_name) BDBM337142 (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:BDBM337142 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337142 Open - 10.7270/Q2J1058K
PubChem CID90328860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc(C(=O)NCCN2CCOCC2)c1)NC[C@@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014594/BDB014594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014594/BDB014594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014594/BDB014594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014594/BDB014594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014594/BDB014594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337142 IC50 5500 nM Low DOI: 10.7270/Q2J1058K 1