< Back to small molecule database

BDBM50066158

E3L045250
Internal ID: BDB045250
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045250/BDB045250.sdf
Basic Properties
Compound ID
E3L045250
Internal ID
BDB045250
Molecular formula
C30H44N4O5
Molecular weight
540.705000
Exact mass
540.331171
XLogP
3.7808
TPSA
92.3700
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
QDEZCBXAHANNFO-IZZNHLLZSA-N
SMILES
CCN(Cc1ccccc1)C(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
Aliases
BDBM50066158 (preferred) N-[[(3S,4S)-4-[[benzyl(ethyl)carbamoyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50066158 (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:BDBM50066158 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066158 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59271991 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1ccccc1)C(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045250/BDB045250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045250/BDB045250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045250/BDB045250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045250/BDB045250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045250/BDB045250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066158 IC50 150 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1