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BDBM50352965

E3L053742
Internal ID: BDB053742
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053742/BDB053742.sdf
Basic Properties
Compound ID
E3L053742
Internal ID
BDB053742
Molecular formula
C26H26N4O
Molecular weight
410.521000
Exact mass
410.210661
XLogP
4.2227
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
JCSAEZOESPJBNO-UHFFFAOYSA-N
SMILES
CC(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1
Aliases
BDBM50352965 (preferred) [1-Phenyl-2-(1-phenyl-ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-yl-methanone (source_name) BDBM50352965 (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:BDBM50352965 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352965 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56661689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)c1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053742/BDB053742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053742/BDB053742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053742/BDB053742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053742/BDB053742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053742/BDB053742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352965 IC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1