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BDBM50329050

E3L052851
Internal ID: BDB052851
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052851/BDB052851.sdf
Basic Properties
Compound ID
E3L052851
Internal ID
BDB052851
Molecular formula
C27H27N3O2
Molecular weight
425.532000
Exact mass
425.210327
XLogP
5.2468
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
WYVWWKFTKSWUPN-UHFFFAOYSA-N
SMILES
CC1(C)CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
Aliases
BDBM50329050 (preferred) (3,3-dimethylpiperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone (source_name) BDBM50329050 (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:BDBM50329050 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329050 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52944458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052851/BDB052851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052851/BDB052851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052851/BDB052851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052851/BDB052851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052851/BDB052851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329050 IC50 7300 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1