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BDBM50352988

E3L053765
Internal ID: BDB053765
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053765/BDB053765.sdf
Basic Properties
Compound ID
E3L053765
Internal ID
BDB053765
Molecular formula
C28H28N4O5
Molecular weight
500.555000
Exact mass
500.205970
XLogP
3.9434
TPSA
105.9200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
XZTXPBPBCVXECY-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1
Aliases
BDBM50352988 (preferred) 2-[2-(2,6-Dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid (source_name) BDBM50352988 (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:BDBM50352988 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352988 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56661692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053765/BDB053765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053765/BDB053765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053765/BDB053765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053765/BDB053765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053765/BDB053765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352988 IC50 110 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1