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BDBM532998

E3L023028
Internal ID: BDB023028
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023028/BDB023028.sdf
Basic Properties
Compound ID
E3L023028
Internal ID
BDB023028
Molecular formula
C20H21ClN4O4
Molecular weight
416.865000
Exact mass
416.125133
XLogP
1.9902
TPSA
115.6500
HBA / HBD
7 / 3
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 6280.00000000 nM
1 activity record(s) imported
InChIKey
XKLKWJBIKTVKMG-SNRGRURWSA-N
SMILES
Nc1ncnc2c1ccn2C1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
Aliases
BDBM532998 (preferred) (2R,3R,4S,5S)-2-(4-amino-6H-7l4-pyrrolo[2,3-d]pyrimidin-7-yl)-5-((R)-7-chloro-1,3,4,5-tetrahydrobenzo[c]oxepin-1-yl)tetrahydrofuran-3,4-diol (source_name) BDBM532998 (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:BDBM532998 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM532998 Open - 10.7270/Q2FJ2M0C
PubChem CID161735894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2C1O[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/BDB023028/BDB023028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023028/BDB023028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023028/BDB023028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023028/BDB023028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023028/BDB023028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM532998 IC50 6280 nM Low DOI: 10.7270/Q2FJ2M0C 1