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BDBM533477

E3L023086
Internal ID: BDB023086
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB023086/BDB023086.sdf
Basic Properties
Compound ID
E3L023086
Internal ID
BDB023086
Molecular formula
C24H28N6O3
Molecular weight
448.527000
Exact mass
448.222289
XLogP
2.3320
TPSA
120.5800
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
AGOIKKPEOPSIHC-MQYXYMALSA-N
SMILES
CNc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5/c(=N/OC)nc[nH]c54)[C@H](O)[C@@H]3O)cc2n1
Aliases
BDBM533477 (preferred) (1R,2S,3R,5S)-3-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (source_name) BDBM533477 (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:BDBM533477 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533477 Open - 10.7270/Q25142D7
PubChem CID155169676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5/c(=N/OC)nc[nH]c54)[C@H](O)[C@@H]3O)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023086/BDB023086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023086/BDB023086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023086/BDB023086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023086/BDB023086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023086/BDB023086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM533477 IC50 2.7 nM Very high DOI: 10.7270/Q25142D7 1