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BDBM50352918

E3L053715
Internal ID: BDB053715
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053715/BDB053715.sdf
Basic Properties
Compound ID
E3L053715
Internal ID
BDB053715
Molecular formula
C29H32N4O2
Molecular weight
468.601000
Exact mass
468.252526
XLogP
5.4325
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 186.00000000 nM
1 activity record(s) imported
InChIKey
YXTSVRJJSDKPBM-UHFFFAOYSA-N
SMILES
CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1
Aliases
BDBM50352918 (preferred) [2-(2,6-Dimethyl-phenoxy)-1-phenyl-4-propyl-1h-pyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352918 (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:BDBM50352918 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352918 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56682223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccnc2c1c(C(=O)N1CCNCC1)c(Oc1c(C)cccc1C)n2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053715/BDB053715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053715/BDB053715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053715/BDB053715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053715/BDB053715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053715/BDB053715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352918 IC50 186 nM Moderate DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1