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BDBM50352987

E3L053764
Internal ID: BDB053764
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053764/BDB053764.sdf
Basic Properties
Compound ID
E3L053764
Internal ID
BDB053764
Molecular formula
C28H30N4O3
Molecular weight
470.573000
Exact mass
470.231791
XLogP
4.8787
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
UNSQCOBKHPRJKD-UHFFFAOYSA-N
SMILES
CCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1
Aliases
BDBM50352987 (preferred) [2-(2,6-Dimethyl-phenoxy)-6-ethoxy-1-phenyl-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352987 (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:BDBM50352987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352987 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56665121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cnc2c(C(=O)N3CCNCC3)c(Oc3c(C)cccc3C)n(-c3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053764/BDB053764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053764/BDB053764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053764/BDB053764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053764/BDB053764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053764/BDB053764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352987 IC50 80 nM High DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1