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BDBM50352979

E3L053756
Internal ID: BDB053756
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053756/BDB053756.sdf
Basic Properties
Compound ID
E3L053756
Internal ID
BDB053756
Molecular formula
C30H34N4O2
Molecular weight
482.628000
Exact mass
482.268176
XLogP
6.0388
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 285.00000000 nM
1 activity record(s) imported
InChIKey
ZHPFDIWSDZGDIB-UHFFFAOYSA-N
SMILES
CCCCC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
Aliases
BDBM50352979 (preferred) (3-Butylpiperazin-1-yl)-[2-(2,6-dimethylphenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]methanone (source_name) BDBM50352979 (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:BDBM50352979 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352979 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56665120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053756/BDB053756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053756/BDB053756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053756/BDB053756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053756/BDB053756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053756/BDB053756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352979 IC50 285 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1