< Back to small molecule database

BDBM50347004

E3L053383
Internal ID: BDB053383
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053383/BDB053383.sdf
Basic Properties
Compound ID
E3L053383
Internal ID
BDB053383
Molecular formula
C33H43N3O5
Molecular weight
561.723000
Exact mass
561.320271
XLogP
4.0270
TPSA
82.0300
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
GQLRKTKPJZISGL-OFSOJUDTSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
Aliases
BDBM50347004 (preferred) (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxoquinolin-4-yl)piperidine-3-carboxamide (source_name) BDBM50347004 (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:BDBM50347004 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347004 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44512857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053383/BDB053383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053383/BDB053383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053383/BDB053383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053383/BDB053383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053383/BDB053383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347004 IC50 13 nM High DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347004 IC50 39 nM High DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1