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BDBM529423

E3L022840
Internal ID: BDB022840
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022840/BDB022840.sdf
Basic Properties
Compound ID
E3L022840
Internal ID
BDB022840
Molecular formula
C23H24BrClN6O2
Molecular weight
531.842000
Exact mass
530.083264
XLogP
3.8655
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
YHDXQWWPKWUKEK-YDSTWLSQSA-N
SMILES
C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
Aliases
BDBM529423 (preferred) (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (source_name) BDBM529423 (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:BDBM529423 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529423 Open - 10.7270/Q2WS8XD6
PubChem CID155176197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022840/BDB022840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022840/BDB022840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022840/BDB022840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022840/BDB022840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022840/BDB022840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529423 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 1