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BDBM50352894

E3L053691
Internal ID: BDB053691
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053691/BDB053691.sdf
Basic Properties
Compound ID
E3L053691
Internal ID
BDB053691
Molecular formula
C25H23FN4O3
Molecular weight
446.482000
Exact mass
446.175419
XLogP
4.0163
TPSA
79.6200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6.00000000 nM
3 activity record(s) imported
InChIKey
USWPHVRQAASSRK-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
Aliases
BDBM50352894 (preferred) [2-(5-Fluoro-2-methylphenoxy)-5-hydroxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352894 (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:BDBM50352894 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352894 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID53387513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053691/BDB053691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053691/BDB053691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053691/BDB053691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053691/BDB053691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053691/BDB053691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352894 IC50 57 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352894 IC50 6 nM Very high DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352894 IC50 189 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1