< Back to small molecule database

BDBM50352992

E3L053769
Internal ID: BDB053769
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053769/BDB053769.sdf
Basic Properties
Compound ID
E3L053769
Internal ID
BDB053769
Molecular formula
C25H24N4O2
Molecular weight
412.493000
Exact mass
412.189926
XLogP
4.1716
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 494.00000000 nM
1 activity record(s) imported
InChIKey
UZSXKOWARFWPQC-UHFFFAOYSA-N
SMILES
Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1
Aliases
BDBM50352992 (preferred) [2-(2-Methylphenoxy)-1-phenylpyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-ylmethanone (source_name) BDBM50352992 (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:BDBM50352992 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352992 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID44159019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053769/BDB053769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053769/BDB053769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053769/BDB053769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053769/BDB053769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053769/BDB053769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352992 IC50 494 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1