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BDBM50027898

E3L044585
Internal ID: BDB044585
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044585/BDB044585.sdf
Basic Properties
Compound ID
E3L044585
Internal ID
BDB044585
Molecular formula
C30H44N6O5
Molecular weight
568.719000
Exact mass
568.337319
XLogP
1.7980
TPSA
168.3000
HBA / HBD
7 / 5
Rotatable bonds
16
Heavy atoms / rings
41 / 2
Activity summary
Ki unknown 146000.00000000 nM
2 activity record(s) imported
InChIKey
HUPDLDFSMGXKKJ-TXKDVJNZSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC=C[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C
Aliases
BDBM50027898 (preferred) BDBM50027898 (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:BDBM50027898 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50027898 Open - 10.1021/jm00376a023 PMID: 6384520
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC=C[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044585/BDB044585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044585/BDB044585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044585/BDB044585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044585/BDB044585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044585/BDB044585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027898 Ki 500000 nM Low DOI: 10.1021/jm00376a023
PMID: 6384520 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50027898 Ki 146000 nM Low DOI: 10.1021/jm00376a023
PMID: 6384520 		1