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BDBM50329052

E3L052853
Internal ID: BDB052853
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052853/BDB052853.sdf
Basic Properties
Compound ID
E3L052853
Internal ID
BDB052853
Molecular formula
C26H25N3O3
Molecular weight
427.504000
Exact mass
427.189592
XLogP
3.8291
TPSA
66.7300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
XETRMXLOEGTCKH-UHFFFAOYSA-N
SMILES
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNC(CO)C1
Aliases
BDBM50329052 (preferred) rac-(3-(hydroxymethyl)piperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone (source_name) BDBM50329052 (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:BDBM50329052 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329052 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52942013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNC(CO)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052853/BDB052853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052853/BDB052853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052853/BDB052853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052853/BDB052853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052853/BDB052853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329052 IC50 1600 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1