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BDBM50130651

E3L046325
Internal ID: BDB046325
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046325/BDB046325.sdf
Basic Properties
Compound ID
E3L046325
Internal ID
BDB046325
Molecular formula
C35H59N5O5
Molecular weight
629.887000
Exact mass
629.451620
XLogP
4.9773
TPSA
133.7500
HBA / HBD
8 / 3
Rotatable bonds
21
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
CXONORWADCFZRC-KECWCRPSSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(C3CC3)nn2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50130651 (preferred) BDBM50130651 (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:BDBM50130651 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130651 Open - 10.1016/j.ejmech.2015.08.060 PMID: 26363506
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)Cn2cc(C3CC3)nn2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046325/BDB046325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046325/BDB046325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046325/BDB046325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046325/BDB046325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046325/BDB046325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50130651 IC50 1.6 nM Very high DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1