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BDBM50289727

E3L051136
Internal ID: BDB051136
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051136/BDB051136.sdf
Basic Properties
Compound ID
E3L051136
Internal ID
BDB051136
Molecular formula
C36H56N6O6
Molecular weight
668.880000
Exact mass
668.426134
XLogP
2.7799
TPSA
171.1200
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 0.68000000 nM
1 activity record(s) imported
InChIKey
MOZRNOTXRYBDCM-ZTTXAYQISA-N
SMILES
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
Aliases
BDBM50289727 (preferred) BDBM50289727 (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:BDBM50289727 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289727 Open - 10.1016/S0960-894X(97)00323-5
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051136/BDB051136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051136/BDB051136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051136/BDB051136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051136/BDB051136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051136/BDB051136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289727 IC50 0.68 nM Very high DOI: 10.1016/S0960-894X(97)00323-5 1