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BDBM50283021

E3L050978
Internal ID: BDB050978
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050978/BDB050978.sdf
Basic Properties
Compound ID
E3L050978
Internal ID
BDB050978
Molecular formula
C34H53N3O6
Molecular weight
599.813000
Exact mass
599.393436
XLogP
4.6324
TPSA
128.2000
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 146.00000000 nM
1 activity record(s) imported
InChIKey
PPCKVSNDKZJRMR-VFFRCKCKSA-N
SMILES
C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50283021 (preferred) BDBM50283021 (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:BDBM50283021 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50283021 Open - 10.1016/S0960-894X(01)80557-6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050978/BDB050978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050978/BDB050978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050978/BDB050978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050978/BDB050978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050978/BDB050978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50283021 IC50 146 nM Moderate DOI: 10.1016/S0960-894X(01)80557-6 1