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BDBM50523646

E3L059131
Internal ID: BDB059131
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059131/BDB059131.sdf
Basic Properties
Compound ID
E3L059131
Internal ID
BDB059131
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
2.0595
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
IUBFXROFEOCTGQ-GVXRKXQCSA-N
SMILES
Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
Aliases
BDBM50523646 (preferred) (1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2-aminoquinolin-7-yl)ethyl]cyclopentane-1,2-diol (source_name) BDBM50523646 (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:BDBM50523646 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523646 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID126638557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059131/BDB059131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059131/BDB059131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059131/BDB059131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059131/BDB059131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059131/BDB059131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523646 IC50 0.25 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1