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BDBM435630

E3L018149
Internal ID: BDB018149
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB018149/BDB018149.sdf
Basic Properties
Compound ID
E3L018149
Internal ID
BDB018149
Molecular formula
C23H26N6O6
Molecular weight
482.497000
Exact mass
482.191383
XLogP
1.4363
TPSA
148.2700
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 11500.00000000 nM
2 activity record(s) imported
InChIKey
KJPJWKFOPWVXEL-ANEJOOLBSA-N
SMILES
CO/N=c1\[nH]cnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NOC)nc3c2)[C@@](C)(O)[C@H]1O
Aliases
BDBM435630 (preferred) (2R,3S,4R,5R)-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(methoxyamino)quinolin-7-yl]oxymethyl]-3-methyloxolane-3,4-diol (source_name) BDBM435630 (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:BDBM435630 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435630 Open - 10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem CID137479682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO/N=c1\[nH]cnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(NOC)nc3c2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018149/BDB018149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018149/BDB018149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018149/BDB018149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018149/BDB018149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018149/BDB018149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435630 IC50 11500 nM Low DOI: 10.7270/Q2WM1GTT 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM435630 IC50 11500 nM Low DOI: 10.7270/Q2N58QJ4 1