< Back to small molecule database

BDBM212469

E3L008550
Internal ID: BDB008550
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008550/BDB008550.sdf
Basic Properties
Compound ID
E3L008550
Internal ID
BDB008550
Molecular formula
C21H30N2O4
Molecular weight
374.481000
Exact mass
374.220557
XLogP
2.0686
TPSA
60.0300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
ZIEDPAVQQOPNPM-WOJBJXKFSA-N
SMILES
COCCCOc1ccc2c(c1)[C@H](N(C(=O)[C@H]1CNCCO1)C1CC1)CC2
Aliases
BDBM212469 (preferred) (2R)-N-cyclopropyl-N-[(1R)-6-(3-methoxypropoxy)-2,3-dihydro-1H-inden-1-yl]morpholine-2-carboxamide (source_name) BDBM212469 (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:BDBM212469 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212469 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID66551636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1ccc2c(c1)[C@H](N(C(=O)[C@H]1CNCCO1)C1CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008550/BDB008550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008550/BDB008550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008550/BDB008550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008550/BDB008550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008550/BDB008550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212469 IC50 44 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212469 IC50 44 nM High DOI: 10.7270/Q26M38WS 1