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BDBM529399

E3L022818
Internal ID: BDB022818
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022818/BDB022818.sdf
Basic Properties
Compound ID
E3L022818
Internal ID
BDB022818
Molecular formula
C31H38N6O4
Molecular weight
558.683000
Exact mass
558.295454
XLogP
4.8634
TPSA
148.2400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
PDUKMCHEAOUKQQ-FHFNLDTOSA-N
SMILES
CC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)C[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C
Aliases
BDBM529399 (preferred) [(1S,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[2-(2-aminoquinolin-6-yl)ethyl]-3-methyl-2-(2-methylpropanoyloxy)cyclopentyl] 2-methylpropanoate (source_name) BDBM529399 (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:BDBM529399 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529399 Open - 10.7270/Q2WS8XD6
PubChem CID155623328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)C[C@](C)(CCc2ccc3nc(N)ccc3c2)[C@H]1OC(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022818/BDB022818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022818/BDB022818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022818/BDB022818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022818/BDB022818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022818/BDB022818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529399 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 1