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BDBM511048

E3L020968
Internal ID: BDB020968
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB020968/BDB020968.sdf
Basic Properties
Compound ID
E3L020968
Internal ID
BDB020968
Molecular formula
C22H24N6O5
Molecular weight
452.471000
Exact mass
452.180818
XLogP
1.0452
TPSA
153.0300
HBA / HBD
9 / 4
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
HPBVVJIUOMEVGS-XNKSBNDBSA-N
SMILES
CO/N=c1\[nH]cnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N)nc3c2)[C@@](C)(O)[C@H]1O
Aliases
BDBM511048 (preferred) (2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (source_name) BDBM511048 (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:BDBM511048 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511048 Open - 10.7270/Q2N58QJ4
PubChem CID137479630 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(N)nc3c2)[C@@](C)(O)[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020968/BDB020968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020968/BDB020968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020968/BDB020968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020968/BDB020968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020968/BDB020968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM511048 IC50 10 nM Very high DOI: 10.7270/Q2N58QJ4 1