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BDBM50286817

E3L051020
Internal ID: BDB051020
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051020/BDB051020.sdf
Basic Properties
Compound ID
E3L051020
Internal ID
BDB051020
Molecular formula
C32H48N6O9
Molecular weight
660.769000
Exact mass
660.348277
XLogP
0.8067
TPSA
232.0700
HBA / HBD
9 / 8
Rotatable bonds
18
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
WEBBJPGIYDHVGY-CKRDVPRESA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)O
Aliases
BDBM50286817 (preferred) BDBM50286817 (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:BDBM50286817 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286817 Open - 10.1016/0960-894X(95)00150-R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051020/BDB051020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051020/BDB051020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051020/BDB051020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051020/BDB051020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051020/BDB051020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50286817 IC50 3000 nM Low DOI: 10.1016/0960-894X(95)00150-R 1