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BDBM529402

E3L022821
Internal ID: BDB022821
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB022821/BDB022821.sdf
Basic Properties
Compound ID
E3L022821
Internal ID
BDB022821
Molecular formula
C23H27N7O3
Molecular weight
449.515000
Exact mass
449.217538
XLogP
1.1483
TPSA
158.1000
HBA / HBD
8 / 4
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
RPCFFBVZSDTFOG-YDSTWLSQSA-N
SMILES
Cn1c(N)nc2cc(CC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1=O
Aliases
BDBM529402 (preferred) 2-amino-7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-3-methylquinazolin-4-one (source_name) BDBM529402 (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:BDBM529402 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM529402 Open - 10.7270/Q2WS8XD6
PubChem CID155623366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N)nc2cc(CC[C@@]3(C)C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022821/BDB022821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022821/BDB022821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022821/BDB022821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022821/BDB022821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022821/BDB022821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM529402 IC50 <1 nM Very high DOI: 10.7270/Q2WS8XD6 1