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BDBM50329040

E3L052841
Internal ID: BDB052841
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052841/BDB052841.sdf
Basic Properties
Compound ID
E3L052841
Internal ID
BDB052841
Molecular formula
C26H25N3O2
Molecular weight
411.505000
Exact mass
411.194677
XLogP
4.7766
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 773.00000000 nM
1 activity record(s) imported
InChIKey
CFEZUIYKUGSZFS-UHFFFAOYSA-N
SMILES
Cc1cccc(Oc2c(C(=O)N3CCNCC3)c3ccccc3n2-c2ccccc2)c1
Aliases
BDBM50329040 (preferred) (1-phenyl-2-(m-tolyloxy)-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329040 (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:BDBM50329040 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329040 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52942136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Oc2c(C(=O)N3CCNCC3)c3ccccc3n2-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052841/BDB052841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052841/BDB052841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052841/BDB052841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052841/BDB052841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052841/BDB052841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329040 IC50 773 nM Moderate DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1