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BDBM50523634

E3L059120
Internal ID: BDB059120
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB059120/BDB059120.sdf
Basic Properties
Compound ID
E3L059120
Internal ID
BDB059120
Molecular formula
C22H21N5O2
Molecular weight
387.443000
Exact mass
387.169525
XLogP
2.5579
TPSA
110.0800
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 7.90000000 nM
1 activity record(s) imported
InChIKey
XDAKIIHGALSVGF-DEPGCOPASA-N
SMILES
Nc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O
Aliases
BDBM50523634 (preferred) (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-2-quinolin-7-ylethenyl]cyclopentane-1,2-diol (source_name) BDBM50523634 (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:BDBM50523634 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50523634 Open - 10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem CID126638569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnc2c1ccn2[C@@H]1C[C@H](/C=C/c2ccc3cccnc3c2)[C@@H](O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059120/BDB059120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059120/BDB059120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059120/BDB059120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059120/BDB059120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059120/BDB059120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50523634 IC50 7.9 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1