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BDBM50348994

E3L053496
Internal ID: BDB053496
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053496/BDB053496.sdf
Basic Properties
Compound ID
E3L053496
Internal ID
BDB053496
Molecular formula
C38H61N3O6
Molecular weight
655.921000
Exact mass
655.456037
XLogP
5.1671
TPSA
132.1400
HBA / HBD
7 / 4
Rotatable bonds
22
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 1.64000000 nM
1 activity record(s) imported
InChIKey
DXQYZWIHQMCPAO-YRCZKMHPSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50348994 (preferred) BDBM50348994 (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:BDBM50348994 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348994 Open - 10.1016/j.bmc.2011.05.059 PMID: 21708467
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053496/BDB053496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053496/BDB053496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053496/BDB053496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053496/BDB053496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053496/BDB053496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50348994 IC50 1.64 nM Very high DOI: 10.1016/j.bmc.2011.05.059
PMID: 21708467 		1