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BDBM529397

E3L022816
Internal ID: BDB022816
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022816/BDB022816.sdf
Basic Properties
Compound ID
E3L022816
Internal ID
BDB022816
Molecular formula
C31H36N6O4
Molecular weight
556.667000
Exact mass
556.279804
XLogP
4.4733
TPSA
148.2400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
BFQVOBRSTUVUSE-IAKDTWARSA-N
SMILES
CC(C)C(=O)O[C@H]1[C@H](n2ccc3c(N)ncnc32)[C@H]2C[C@@]2(CCc2ccc3ccc(N)nc3c2)[C@H]1OC(=O)C(C)C
Aliases
BDBM529397 (preferred) [(1R,2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]-2-(2-methylpropanoyloxy)-3-bicyclo[3.1.0]hexanyl] 2-methylpropanoate (source_name) BDBM529397 (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:BDBM529397 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529397 Open - 10.7270/Q2WS8XD6
PubChem CID155623416 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@H]2C[C@@]2(CCc2ccc3ccc(N)nc3c2)[C@H]1OC(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022816/BDB022816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022816/BDB022816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022816/BDB022816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022816/BDB022816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022816/BDB022816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529397 IC50 >100 nM Uncertain DOI: 10.7270/Q2WS8XD6 1