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BDBM533453

E3L023068
Internal ID: BDB023068
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023068/BDB023068.sdf
Basic Properties
Compound ID
E3L023068
Internal ID
BDB023068
Molecular formula
C19H21ClN4O5
Molecular weight
420.853000
Exact mass
420.120047
XLogP
1.2228
TPSA
125.1200
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
YTLQXDRQINYMCQ-PPLBCVRQSA-N
SMILES
CCO/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Aliases
BDBM533453 (preferred) (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (source_name) BDBM533453 (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:BDBM533453 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533453 Open - 10.7270/Q25142D7
PubChem CID135307553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023068/BDB023068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023068/BDB023068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023068/BDB023068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023068/BDB023068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023068/BDB023068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533453 IC50 42 nM High DOI: 10.7270/Q25142D7 1