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BDBM50023052

E3L044402
Internal ID: BDB044402
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044402/BDB044402.sdf
Basic Properties
Compound ID
E3L044402
Internal ID
BDB044402
Molecular formula
C48H62F2N4O8
Molecular weight
861.040000
Exact mass
860.453571
XLogP
6.7042
TPSA
169.0000
HBA / HBD
8 / 4
Rotatable bonds
22
Heavy atoms / rings
62 / 3
Activity summary
Ki unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
AUXGYUOGBSTLSL-VBESFQFHSA-N
SMILES
COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Aliases
BDBM50023052 (preferred) BDBM50023052 (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:BDBM50023052 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023052 Open - 10.1021/jm00392a016 PMID: 3305947
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044402/BDB044402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044402/BDB044402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044402/BDB044402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044402/BDB044402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044402/BDB044402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023052 Ki 1200 nM Low DOI: 10.1021/jm00392a016
PMID: 3305947 		1