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BDBM50352920

E3L053717
Internal ID: BDB053717
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053717/BDB053717.sdf
Basic Properties
Compound ID
E3L053717
Internal ID
BDB053717
Molecular formula
C28H29FN4O
Molecular weight
456.565000
Exact mass
456.232540
XLogP
4.6716
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 89.00000000 nM
1 activity record(s) imported
InChIKey
FEQNTRIAFPQKEF-UHFFFAOYSA-N
SMILES
CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
Aliases
BDBM50352920 (preferred) [4-Ethyl-2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352920 (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:BDBM50352920 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352920 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56672194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccnc2c1c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053717/BDB053717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053717/BDB053717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053717/BDB053717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053717/BDB053717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053717/BDB053717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352920 IC50 89 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1