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BDBM50502497

E3L058073
Internal ID: BDB058073
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058073/BDB058073.sdf
Basic Properties
Compound ID
E3L058073
Internal ID
BDB058073
Molecular formula
C19H19ClN4O5
Molecular weight
418.837000
Exact mass
418.104397
XLogP
1.0483
TPSA
129.7300
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XDGPGIJAAMLWOB-PPLBCVRQSA-N
SMILES
O=CCNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Aliases
BDBM50502497 (preferred) 2-[[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetaldehyde (source_name) BDBM50502497 (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:BDBM50502497 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502497 Open - 10.1021/acsmedchemlett.9b00074 PMID: 31312404
PubChem CID138753159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=CCNc1ncnc2c1ccn2[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/BDB058073/BDB058073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058073/BDB058073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058073/BDB058073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058073/BDB058073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058073/BDB058073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502497 IC50 20 nM High DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1