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BDBM529387

E3L022806
Internal ID: BDB022806
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022806/BDB022806.sdf
Basic Properties
Compound ID
E3L022806
Internal ID
BDB022806
Molecular formula
C22H21BrN6O3
Molecular weight
497.353000
Exact mass
496.085851
XLogP
2.0522
TPSA
145.3300
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
ZAWISRDKSBDVSV-MVNZUWRPSA-N
SMILES
Nc1nc2cc(OC[C@@H]3[C@@H](O)[C@@H](O)C4(n5ccc6c(N)ncnc65)C[C@@H]34)ccc2cc1Br
Aliases
BDBM529387 (preferred) (2S,3R,4R,5S)-4-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.1.0]hexane-2,3-diol (source_name) BDBM529387 (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:BDBM529387 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529387 Open - 10.7270/Q2WS8XD6
PubChem CID155164901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(OC[C@@H]3[C@@H](O)[C@@H](O)C4(n5ccc6c(N)ncnc65)C[C@@H]34)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022806/BDB022806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022806/BDB022806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022806/BDB022806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022806/BDB022806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022806/BDB022806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529387 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 1