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BDBM50419723

E3L055510
Internal ID: BDB055510
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055510/BDB055510.sdf
Basic Properties
Compound ID
E3L055510
Internal ID
BDB055510
Molecular formula
C25H22ClN3O2
Molecular weight
431.923000
Exact mass
431.140055
XLogP
5.1216
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 537.00000000 nM
1 activity record(s) imported
InChIKey
FLAUMSZPBBJDBC-UHFFFAOYSA-N
SMILES
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2cc(Cl)ccc12)N1CCNCC1
Aliases
BDBM50419723 (preferred) (6-Chloro-2-phenoxy-1-phenylindol-3-yl)-piperazin-1-ylmethanone (source_name) BDBM50419723 (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:BDBM50419723 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50419723 Open - 10.1016/j.bmc.2011.11.063 PMID: 22200345
PubChem CID57394201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2cc(Cl)ccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055510/BDB055510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055510/BDB055510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055510/BDB055510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055510/BDB055510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055510/BDB055510.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50419723 IC50 537 nM Moderate DOI: 10.1016/j.bmc.2011.11.063
PMID: 22200345 		1