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BDBM50352983

E3L053760
Internal ID: BDB053760
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053760/BDB053760.sdf
Basic Properties
Compound ID
E3L053760
Internal ID
BDB053760
Molecular formula
C26H25FN4O3
Molecular weight
460.509000
Exact mass
460.191069
XLogP
4.3193
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6630.00000000 nM
1 activity record(s) imported
InChIKey
VFXBPQWZXNTQEG-UHFFFAOYSA-N
SMILES
COc1ccc2c(n1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
Aliases
BDBM50352983 (preferred) [2-(5-Fluoro-2-methylphenoxy)-5-methoxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352983 (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:BDBM50352983 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352983 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56675445 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(Oc1cc(F)ccc1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053760/BDB053760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053760/BDB053760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053760/BDB053760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053760/BDB053760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053760/BDB053760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352983 IC50 6630 nM Low DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1