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BDBM50329015

E3L052816
Internal ID: BDB052816
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052816/BDB052816.sdf
Basic Properties
Compound ID
E3L052816
Internal ID
BDB052816
Molecular formula
C28H28FN3O2
Molecular weight
457.549000
Exact mass
457.216555
XLogP
4.7228
TPSA
46.5000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KYBHINSMPOVFDS-UHFFFAOYSA-N
SMILES
COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
Aliases
BDBM50329015 (preferred) (2-(3-fluoro-2-methylbenzyl)-6-methoxy-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone (source_name) BDBM50329015 (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:BDBM50329015 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329015 Open - 10.1016/j.bmcl.2010.08.092 PMID: 20850300
PubChem CID52943410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052816/BDB052816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052816/BDB052816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052816/BDB052816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052816/BDB052816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052816/BDB052816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50329015 IC50 12 nM High DOI: 10.1016/j.bmcl.2010.08.092
PMID: 20850300 		1