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BDBM50055914

E3L045049
Internal ID: BDB045049
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045049/BDB045049.sdf
Basic Properties
Compound ID
E3L045049
Internal ID
BDB045049
Molecular formula
C20H24N4O5
Molecular weight
400.435000
Exact mass
400.174670
XLogP
2.7755
TPSA
126.5800
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
FHUNSESQLPTACB-UHFFFAOYSA-N
SMILES
COc1cc(CCCC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC
Aliases
BDBM50055914 (preferred) N-(N'-benzylcarbamimidoyl)-4-(4,5-dimethoxy-2-nitrophenyl)butanamide (source_name) BDBM50055914 (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:BDBM50055914 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50055914 Open - 10.1016/j.bmcl.2014.07.054 PMID: 25086681
PubChem CID118709828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCCC(=O)NC(=N)NCc2ccccc2)c([N+](=O)[O-])cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045049/BDB045049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045049/BDB045049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045049/BDB045049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045049/BDB045049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045049/BDB045049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50055914 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2014.07.054
PMID: 25086681 		1