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BDBM50523645

E3L059130
Internal ID: BDB059130
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059130/BDB059130.sdf
Basic Properties
Compound ID
E3L059130
Internal ID
BDB059130
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
1.9235
TPSA
119.3100
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XWYRTMYZRDLLHB-XEKGUZQTSA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1C[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
Aliases
BDBM50523645 (preferred) (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(quinolin-7-yloxymethyl)cyclopentane-1,2-diol (source_name) BDBM50523645 (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:BDBM50523645 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523645 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID126637557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1C[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059130/BDB059130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059130/BDB059130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059130/BDB059130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059130/BDB059130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059130/BDB059130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523645 IC50 20 nM High DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1