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BDBM529379

E3L022798
Internal ID: BDB022798
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022798/BDB022798.sdf
Basic Properties
Compound ID
E3L022798
Internal ID
BDB022798
Molecular formula
C21H20BrFN6O3
Molecular weight
503.332000
Exact mass
502.076429
XLogP
2.3603
TPSA
145.3300
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
GUIQOTFUZWXBTM-JJDSTIRJSA-N
SMILES
Nc1nc2cc(OC[C@@]3(F)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
Aliases
BDBM529379 (preferred) (1S,2S,3S,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclopentane-1,2-diol (source_name) BDBM529379 (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:BDBM529379 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529379 Open - 10.7270/Q2WS8XD6
PubChem CID155164920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(OC[C@@]3(F)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022798/BDB022798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022798/BDB022798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022798/BDB022798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022798/BDB022798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022798/BDB022798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529379 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 2 source records