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BDBM50502501

E3L058077
Internal ID: BDB058077
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058077/BDB058077.sdf
Basic Properties
Compound ID
E3L058077
Internal ID
BDB058077
Molecular formula
C21H25ClN4O6
Molecular weight
464.906000
Exact mass
464.146262
XLogP
1.4683
TPSA
131.1200
HBA / HBD
9 / 4
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 177.00000000 nM
1 activity record(s) imported
InChIKey
SFXBSODSUAZMSY-NAIAOIPJSA-N
SMILES
COC(CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)OC
Aliases
BDBM50502501 (preferred) (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(2,2-dimethoxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (source_name) BDBM50502501 (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:BDBM50502501 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502501 Open - 10.1021/acsmedchemlett.9b00074 PMID: 31312404
PubChem CID135308090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058077/BDB058077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058077/BDB058077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058077/BDB058077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058077/BDB058077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058077/BDB058077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50502501 IC50 177 nM Moderate DOI: 10.1021/acsmedchemlett.9b00074
PMID: 31312404 		1