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BDBM50352922

E3L053719
Internal ID: BDB053719
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053719/BDB053719.sdf
Basic Properties
Compound ID
E3L053719
Internal ID
BDB053719
Molecular formula
C27H28N4O3
Molecular weight
456.546000
Exact mass
456.216141
XLogP
4.4886
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
UTIAQHRNBZVNAX-UHFFFAOYSA-N
SMILES
COc1ccc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2n1
Aliases
BDBM50352922 (preferred) [2-(2,6-Dimethylphenoxy)-6-methoxy-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352922 (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:BDBM50352922 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352922 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID53387671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053719/BDB053719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053719/BDB053719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053719/BDB053719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053719/BDB053719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053719/BDB053719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352922 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1