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BDBM50352984

E3L053761
Internal ID: BDB053761
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053761/BDB053761.sdf
Basic Properties
Compound ID
E3L053761
Internal ID
BDB053761
Molecular formula
C25H23FN4O3
Molecular weight
446.482000
Exact mass
446.175419
XLogP
3.6040
TPSA
79.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
YXDFOVVCPQCZQF-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2[nH]c(=O)ccc2n1-c1ccccc1
Aliases
BDBM50352984 (preferred) 2-(5-fluoro-2-methylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)-4H-pyrrolo[3,2-b]pyridin-5-one (source_name) BDBM50352984 (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:BDBM50352984 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352984 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56658190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2[nH]c(=O)ccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053761/BDB053761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053761/BDB053761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053761/BDB053761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053761/BDB053761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053761/BDB053761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352984 IC50 >5000 nM Low DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1