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BDBM50352908

E3L053705
Internal ID: BDB053705
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053705/BDB053705.sdf
Basic Properties
Compound ID
E3L053705
Internal ID
BDB053705
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 73.00000000 nM
1 activity record(s) imported
InChIKey
UTMWQGYUOMAOTA-UHFFFAOYSA-N
SMILES
COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1
Aliases
BDBM50352908 (preferred) [2-(5-Fluoro-2-methyl-phenoxy)-6-methoxy-1-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352908 (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:BDBM50352908 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352908 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56665265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cn1)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/BDB053705/BDB053705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053705/BDB053705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053705/BDB053705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053705/BDB053705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053705/BDB053705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352908 IC50 73 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1