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BDBM529381

E3L022800
Internal ID: BDB022800
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022800/BDB022800.sdf
Basic Properties
Compound ID
E3L022800
Internal ID
BDB022800
Molecular formula
C21H21BrN6O3
Molecular weight
485.342000
Exact mass
484.085851
XLogP
2.2682
TPSA
145.3300
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
SIHOACLVFNATOR-WAFHWIMBSA-N
SMILES
Nc1nc2cc(OC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
Aliases
BDBM529381 (preferred) (1S,2R,3R,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (source_name) BDBM529381 (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:BDBM529381 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529381 Open - 10.7270/Q2WS8XD6
PubChem CID126637403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(OC[C@H]3C[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/BDB022800/BDB022800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022800/BDB022800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022800/BDB022800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022800/BDB022800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022800/BDB022800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529381 IC50 50 nM High DOI: 10.7270/Q2WS8XD6 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529381 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 1