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US11111237, Example 138

E3L021546
Internal ID: BDB021546
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021546/BDB021546.sdf
Basic Properties
Compound ID
E3L021546
Internal ID
BDB021546
Molecular formula
C28H38N4O3
Molecular weight
478.637000
Exact mass
478.294391
XLogP
2.5171
TPSA
68.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BFBLNIVMAXRHIC-JKJRPBHFSA-N
SMILES
CC1CC(Oc2ccc3c(c2)N(C)CCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CCN1
Aliases
BDBM517997 (preferred) US11111237, Example 138 (source_name) BDBM517997 (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:BDBM517997 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517997 Open - 10.7270/Q20K2DP5
PubChem CID156207685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(Oc2ccc3c(c2)N(C)CCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021546/BDB021546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021546/BDB021546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021546/BDB021546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021546/BDB021546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021546/BDB021546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517997 IC50 550 nM Moderate DOI: 10.7270/Q20K2DP5 1