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BDBM529380

E3L022799
Internal ID: BDB022799
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022799/BDB022799.sdf
Basic Properties
Compound ID
E3L022799
Internal ID
BDB022799
Molecular formula
C23H26N6O3
Molecular weight
434.500000
Exact mass
434.206639
XLogP
2.2042
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
OGXVNNAVHVPILN-GKAYAJSDSA-N
SMILES
Cc1cc2ccc(OC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2nc1N
Aliases
BDBM529380 (preferred) (1S,2R,3R,5R)-3-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol (source_name) BDBM529380 (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:BDBM529380 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529380 Open - 10.7270/Q2WS8XD6
PubChem CID163200163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ccc(OC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022799/BDB022799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022799/BDB022799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022799/BDB022799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022799/BDB022799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022799/BDB022799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529380 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 2 source records