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BDBM50329023

E3L052824
Internal ID: BDB052824
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052824/BDB052824.sdf
Basic Properties
Compound ID
E3L052824
Internal ID
BDB052824
Molecular formula
C29H31N3O4
Molecular weight
485.584000
Exact mass
485.231456
XLogP
4.8835
TPSA
64.9600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 763.00000000 nM
1 activity record(s) imported
InChIKey
OBDRVZJDVJSBBY-UHFFFAOYSA-N
SMILES
COCCCOc1cccc(-n2c(Oc3ccccc3)c(C(=O)N3CCNCC3)c3ccccc32)c1
Aliases
BDBM50329023 (preferred) (1-(3-(3-methoxypropoxy)phenyl)-2-phenoxy-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329023 (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:BDBM50329023 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329023 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52946944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cccc(-n2c(Oc3ccccc3)c(C(=O)N3CCNCC3)c3ccccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052824/BDB052824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052824/BDB052824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052824/BDB052824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052824/BDB052824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052824/BDB052824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329023 IC50 763 nM Moderate DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1