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BDBM50352991

E3L053768
Internal ID: BDB053768
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053768/BDB053768.sdf
Basic Properties
Compound ID
E3L053768
Internal ID
BDB053768
Molecular formula
C26H25FN4O2
Molecular weight
444.510000
Exact mass
444.196154
XLogP
3.4025
TPSA
70.1300
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
WJJKEGAJQNHCKY-UHFFFAOYSA-N
SMILES
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2[nH]c(=O)ccc2n1-c1ccccc1
Aliases
BDBM50352991 (preferred) [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-1-phenyl-1h-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352991 (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:BDBM50352991 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352991 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID44158796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2[nH]c(=O)ccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053768/BDB053768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053768/BDB053768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053768/BDB053768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053768/BDB053768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053768/BDB053768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352991 IC50 1600 nM Low DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1