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BDBM50131689

E3L046371
Internal ID: BDB046371
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB046371/BDB046371.sdf
Basic Properties
Compound ID
E3L046371
Internal ID
BDB046371
Molecular formula
C39H70N6O5
Molecular weight
703.026000
Exact mass
702.540769
XLogP
5.7187
TPSA
136.9900
HBA / HBD
9 / 3
Rotatable bonds
24
Heavy atoms / rings
50 / 2
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
FQUOCQKTHZOBIY-OZFLXDGESA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(CN(C(C)C)C(C)C)nn2)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50131689 (preferred) BDBM50131689 (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:BDBM50131689 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131689 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(CN(C(C)C)C(C)C)nn2)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046371/BDB046371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046371/BDB046371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046371/BDB046371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046371/BDB046371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046371/BDB046371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50131689 IC50 2.7 nM Very high DOI: 10.1016/j.ejmech.2015.08.060
PMID: 26363506 		1