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BDBM212515

E3L008594
Internal ID: BDB008594
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008594/BDB008594.sdf
Basic Properties
Compound ID
E3L008594
Internal ID
BDB008594
Molecular formula
C22H31N3O4
Molecular weight
401.507000
Exact mass
401.231456
XLogP
2.4615
TPSA
75.9700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
BCPRTUQOYYTWFV-XCWJXAQQSA-N
SMILES
COCCCOc1cc(C(C)N(C(=O)[C@H]2CNCCN2)C2CC2)cc2occc12
Aliases
BDBM212515 (preferred) (2R)-N-cyclopropyl-N-[1-[4-(3-methoxypropoxy)-1-benzofuran-6-yl]ethyl]piperazine-2-carboxamide (source_name) BDBM212515 (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:BDBM212515 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212515 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(C)N(C(=O)[C@H]2CNCCN2)C2CC2)cc2occc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008594/BDB008594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008594/BDB008594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008594/BDB008594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008594/BDB008594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008594/BDB008594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212515 IC50 37 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212515 IC50 37 nM High DOI: 10.7270/Q26M38WS 1