< Back to small molecule database

BDBM50002974

E3L043145
Internal ID: BDB043145
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043145/BDB043145.sdf
Basic Properties
Compound ID
E3L043145
Internal ID
BDB043145
Molecular formula
C37H51N7O5S
Molecular weight
705.926000
Exact mass
705.367239
XLogP
4.0015
TPSA
175.5600
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
OZFZEVAJUHXLRM-YRCZKMHPSA-N
SMILES
NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
Aliases
BDBM50002974 (preferred) BDBM50002974 (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:BDBM50002974 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002974 Open - 10.1021/jm00097a010 PMID: 1404233
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043145/BDB043145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043145/BDB043145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043145/BDB043145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043145/BDB043145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043145/BDB043145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002974 IC50 33 nM High DOI: 10.1021/jm00097a010
PMID: 1404233 		1