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BDBM50353002

E3L053779
Internal ID: BDB053779
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053779/BDB053779.sdf
Basic Properties
Compound ID
E3L053779
Internal ID
BDB053779
Molecular formula
C34H32F2N4O
Molecular weight
550.653000
Exact mass
550.254418
XLogP
6.1475
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
HRNAWJYGEYBSRZ-UHFFFAOYSA-N
SMILES
Cc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12
Aliases
BDBM50353002 (preferred) [2,7-Bis-(3-fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50353002 (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:BDBM50353002 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353002 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56678527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1nccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053779/BDB053779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053779/BDB053779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053779/BDB053779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053779/BDB053779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053779/BDB053779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50353002 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1