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BDBM532997

E3L023027
Internal ID: BDB023027
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023027/BDB023027.sdf
Basic Properties
Compound ID
E3L023027
Internal ID
BDB023027
Molecular formula
C21H22ClN3O4
Molecular weight
415.877000
Exact mass
415.129884
XLogP
2.7164
TPSA
89.6300
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1580.00000000 nM
1 activity record(s) imported
InChIKey
GBSQKWHBPQCVBZ-VQCHGODESA-N
SMILES
Cc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
Aliases
BDBM532997 (preferred) (2S,3S,4R,5R)-2-((R)-7-chloro-1,3,4,5-tetrahydrobenzo[c]oxepin-1-yl)-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol (source_name) BDBM532997 (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:BDBM532997 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM532997 Open - 10.7270/Q2FJ2M0C
PubChem CID158208023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023027/BDB023027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023027/BDB023027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023027/BDB023027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023027/BDB023027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023027/BDB023027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM532997 IC50 1580 nM Low DOI: 10.7270/Q2FJ2M0C 1