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BDBM50329048

E3L052849
Internal ID: BDB052849
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052849/BDB052849.sdf
Basic Properties
Compound ID
E3L052849
Internal ID
BDB052849
Molecular formula
C26H23ClFN3O
Molecular weight
447.941000
Exact mass
447.151368
XLogP
5.0592
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
FCHVEQKBKCYQNN-UHFFFAOYSA-N
SMILES
O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1
Aliases
BDBM50329048 (preferred) (2-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329048 (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:BDBM50329048 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329048 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID44158647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052849/BDB052849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052849/BDB052849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052849/BDB052849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052849/BDB052849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052849/BDB052849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329048 IC50 18 nM High DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1