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BDBM50523644

E3L059129
Internal ID: BDB059129
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059129/BDB059129.sdf
Basic Properties
Compound ID
E3L059129
Internal ID
BDB059129
Molecular formula
C18H22N6O2
Molecular weight
354.414000
Exact mass
354.180424
XLogP
0.9063
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
CKDKKHTYJFBKPI-ZCDTZLGTSA-N
SMILES
Nc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
Aliases
BDBM50523644 (preferred) (1S,2R,3S,5R)-3-[2-(6-amino-3-pyridinyl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (source_name) BDBM50523644 (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:BDBM50523644 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523644 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID134417152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(CC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059129/BDB059129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059129/BDB059129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059129/BDB059129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059129/BDB059129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059129/BDB059129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523644 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1