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BDBM212480

E3L008561
Internal ID: BDB008561
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008561/BDB008561.sdf
Basic Properties
Compound ID
E3L008561
Internal ID
BDB008561
Molecular formula
C22H31ClN4O2
Molecular weight
418.969000
Exact mass
418.213554
XLogP
2.9446
TPSA
58.5300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 580.00000000 nM
4 activity record(s) imported
InChIKey
UHYIJJQHEZOFOU-MGPUTAFESA-N
SMILES
COCCCn1cc(Cl)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
Aliases
BDBM212480 (preferred) (2R)-N-[(1S)-1-[3-chloro-1-(3-methoxypropyl)indol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide (source_name) BDBM212480 (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:BDBM212480 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212480 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68309966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(Cl)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/BDB008561/BDB008561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008561/BDB008561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008561/BDB008561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008561/BDB008561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008561/BDB008561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212480 IC50 800 nM Moderate DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212480 IC50 580 nM Moderate DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212480 IC50 800 nM Moderate DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212480 IC50 580 nM Moderate DOI: 10.7270/Q26M38WS 1