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BDBM529428

E3L022845
Internal ID: BDB022845
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022845/BDB022845.sdf
Basic Properties
Compound ID
E3L022845
Internal ID
BDB022845
Molecular formula
C35H51BrN6O4Si2
Molecular weight
755.907000
Exact mass
754.269369
XLogP
6.8111
TPSA
131.2600
HBA / HBD
9 / 3
Rotatable bonds
15
Heavy atoms / rings
48 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
LXUCIHKIRABQPB-QVXXBSHFSA-N
SMILES
C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C=C(c2ccc3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)ncnn23)[C@H](O)[C@@H]1O
Aliases
BDBM529428 (preferred) BDBM529428 (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:BDBM529428 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529428 Open - 10.7270/Q2WS8XD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C=C(c2ccc3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)ncnn23)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022845/BDB022845.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022845/BDB022845.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022845/BDB022845.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022845/BDB022845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022845/BDB022845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529428 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 1