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BDBM50352990

E3L053767
Internal ID: BDB053767
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053767/BDB053767.sdf
Basic Properties
Compound ID
E3L053767
Internal ID
BDB053767
Molecular formula
C27H27FN4O2
Molecular weight
458.537000
Exact mass
458.211804
XLogP
4.1178
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
WGWZYKGBZQQQMG-UHFFFAOYSA-N
SMILES
COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
Aliases
BDBM50352990 (preferred) [2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352990 (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:BDBM50352990 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352990 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID44158795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053767/BDB053767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053767/BDB053767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053767/BDB053767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053767/BDB053767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053767/BDB053767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352990 IC50 590 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1