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BDBM50329035

E3L052836
Internal ID: BDB052836
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052836/BDB052836.sdf
Basic Properties
Compound ID
E3L052836
Internal ID
BDB052836
Molecular formula
C26H26N4O
Molecular weight
410.521000
Exact mass
410.210661
XLogP
4.4438
TPSA
40.5100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3160.00000000 nM
1 activity record(s) imported
InChIKey
CLDBGBVJWUYGJV-UHFFFAOYSA-N
SMILES
CN(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
Aliases
BDBM50329035 (preferred) (2-(methyl(phenyl)amino)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329035 (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:BDBM50329035 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329035 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID44158432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052836/BDB052836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052836/BDB052836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052836/BDB052836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052836/BDB052836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052836/BDB052836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329035 IC50 3160 nM Low DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1