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BDBM529372

E3L022791
Internal ID: BDB022791
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022791/BDB022791.sdf
Basic Properties
Compound ID
E3L022791
Internal ID
BDB022791
Molecular formula
C26H31N7O2
Molecular weight
473.581000
Exact mass
473.253923
XLogP
4.0330
TPSA
126.9900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
RSZYMIYAQBVTGF-NYWXEVPUSA-N
SMILES
CC[C@]1(CCc2ccc3ccc(N)nc3n2)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
Aliases
BDBM529372 (preferred) BDBM529372 (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:BDBM529372 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529372 Open - 10.7270/Q2WS8XD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@]1(CCc2ccc3ccc(N)nc3n2)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022791/BDB022791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022791/BDB022791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022791/BDB022791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022791/BDB022791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022791/BDB022791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529372 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 2 source records