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BDBM50502500

E3L058076
Internal ID: BDB058076
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058076/BDB058076.sdf
Basic Properties
Compound ID
E3L058076
Internal ID
BDB058076
Molecular formula
C20H21ClN4O5
Molecular weight
432.864000
Exact mass
432.120047
XLogP
0.9384
TPSA
123.0400
HBA / HBD
8 / 4
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
WTDCXVGMCRJYHS-MDSNGIMYSA-N
SMILES
OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
Aliases
BDBM50502500 (preferred) (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-(10-hydroxy-5,7,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl)oxolane-3,4-diol (source_name) BDBM50502500 (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:BDBM50502500 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502500 Open - 10.1021/acsmedchemlett.9b00074 PMID: 31312404
PubChem CID135308505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058076/BDB058076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058076/BDB058076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058076/BDB058076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058076/BDB058076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058076/BDB058076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502500 IC50 26 nM High DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1