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BDBM212521

E3L008600
Internal ID: BDB008600
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008600/BDB008600.sdf
Basic Properties
Compound ID
E3L008600
Internal ID
BDB008600
Molecular formula
C23H34N4O2
Molecular weight
398.551000
Exact mass
398.268176
XLogP
2.5996
TPSA
58.5300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 330.00000000 nM
2 activity record(s) imported
InChIKey
ITEGETFABNDCSL-LAUBAEHRSA-N
SMILES
COCCCn1cc(C)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
Aliases
BDBM212521 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-[1-(3-methoxypropyl)-3-methylindol-6-yl]ethyl]piperazine-2-carboxamide (source_name) BDBM212521 (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:BDBM212521 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212521 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(C)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008600/BDB008600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008600/BDB008600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008600/BDB008600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008600/BDB008600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008600/BDB008600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212521 IC50 330 nM Moderate DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212521 IC50 330 nM Moderate DOI: 10.7270/Q26M38WS 1