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BDBM50523643

E3L059128
Internal ID: BDB059128
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059128/BDB059128.sdf
Basic Properties
Compound ID
E3L059128
Internal ID
BDB059128
Molecular formula
C20H26N6O2
Molecular weight
382.468000
Exact mass
382.211724
XLogP
1.6865
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
YUKZPONUUIFCET-XFHKCVFHSA-N
SMILES
Nc1cccc(CCCC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
Aliases
BDBM50523643 (preferred) (1S,2R,3S,5R)-3-[4-(6-amino-2-pyridinyl)butyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (source_name) BDBM50523643 (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:BDBM50523643 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523643 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID134416650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(CCCC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059128/BDB059128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059128/BDB059128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059128/BDB059128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059128/BDB059128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059128/BDB059128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523643 IC50 0.4 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1