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BDBM50268116

E3L050443
Internal ID: BDB050443
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050443/BDB050443.sdf
Basic Properties
Compound ID
E3L050443
Internal ID
BDB050443
Molecular formula
C22H29N3O3
Molecular weight
383.492000
Exact mass
383.220892
XLogP
3.7421
TPSA
77.6800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 267.00000000 nM
1 activity record(s) imported
InChIKey
HVEOATCYMJBJTC-UHFFFAOYSA-N
SMILES
CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
Aliases
BDBM50268116 (preferred) 6-(6-Amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one (source_name) BDBM50268116 (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:BDBM50268116 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268116 Open - 10.1016/j.bmc.2017.05.032 PMID: 28601508
PubChem CID132576085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050443/BDB050443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050443/BDB050443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050443/BDB050443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050443/BDB050443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050443/BDB050443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50268116 IC50 267 nM Moderate DOI: 10.1016/j.bmc.2017.05.032
PMID: 28601508 		1