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US11111237, Example 89

E3L021498
Internal ID: BDB021498
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB021498/BDB021498.sdf
Basic Properties
Compound ID
E3L021498
Internal ID
BDB021498
Molecular formula
C29H39N3O4
Molecular weight
493.648000
Exact mass
493.294057
XLogP
3.1920
TPSA
65.4800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
FIEWRXKSPCECGW-XMMPIXPASA-N
SMILES
CC(C)N1CCC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1
Aliases
BDBM517948 (preferred) US11111237, Example 89 (source_name) BDBM517948 (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:BDBM517948 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM517948 Open - 10.7270/Q20K2DP5
PubChem CID156207736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(Oc2ccc3c(c2)OCCN(C[C@H](O)CN2CCc4ccccc4C2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021498/BDB021498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021498/BDB021498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021498/BDB021498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021498/BDB021498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021498/BDB021498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM517948 IC50 50 nM High DOI: 10.7270/Q20K2DP5 1