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BDBM50352996

E3L053773
Internal ID: BDB053773
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053773/BDB053773.sdf
Basic Properties
Compound ID
E3L053773
Internal ID
BDB053773
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
3.6617
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 761.00000000 nM
1 activity record(s) imported
InChIKey
PJTHHBAJMUYYSM-UHFFFAOYSA-N
SMILES
O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2cnccc12)N1CCNCC1
Aliases
BDBM50352996 (preferred) (2-Benzyl-1-phenylpyrrolo[2,3-c]pyridin-3-yl)-piperazin-1-ylmethanone (source_name) BDBM50352996 (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:BDBM50352996 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352996 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID44159020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2cnccc12)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053773/BDB053773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053773/BDB053773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053773/BDB053773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053773/BDB053773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053773/BDB053773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352996 IC50 761 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1