< Back to small molecule database

BDBM50031612

E3L044681
Internal ID: BDB044681
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044681/BDB044681.sdf
Basic Properties
Compound ID
E3L044681
Internal ID
BDB044681
Molecular formula
C24H24N4O3
Molecular weight
416.481000
Exact mass
416.184841
XLogP
4.2627
TPSA
91.8500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 3000.00000000 nM
1 activity record(s) imported
InChIKey
CHZHWZAKWGFQNL-DEOSSOPVSA-N
SMILES
CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
Aliases
BDBM50031612 (preferred) (4s)-2'-(2,2-Dimethylpropoxy)-7'-(Pyrimidin-5-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine (source_name) BDBM50031612 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50031612 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50031612 Open - 10.1021/jm5012676 PMID: 25363711
PubChem CID45256109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044681/BDB044681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044681/BDB044681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044681/BDB044681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044681/BDB044681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044681/BDB044681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50031612 IC50 >3000 nM Low DOI: 10.1021/jm5012676
PMID: 25363711 		1