< Back to small molecule database

BDBM212548

E3L008627
Internal ID: BDB008627
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008627/BDB008627.sdf
Basic Properties
Compound ID
E3L008627
Internal ID
BDB008627
Molecular formula
C22H30N2O4
Molecular weight
386.492000
Exact mass
386.220557
XLogP
3.5096
TPSA
63.9400
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
OOJIAOFJJQIUTJ-VYRBHSGPSA-N
SMILES
COCCCOc1cc([C@H](C)N(C(=O)C2CCNC2)C2CC2)cc2occc12
Aliases
BDBM212548 (preferred) N-cyclopropyl-N-[(1S)-1-[4-(3-methoxypropoxy)-1-benzofuran-6-yl]ethyl]pyrrolidine-3-carboxamide (source_name) BDBM212548 (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:BDBM212548 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212548 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID124201702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc([C@H](C)N(C(=O)C2CCNC2)C2CC2)cc2occc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008627/BDB008627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008627/BDB008627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008627/BDB008627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008627/BDB008627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008627/BDB008627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212548 IC50 19 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212548 IC50 19 nM High DOI: 10.7270/Q26M38WS 1