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A-792611

E3L050421
Internal ID: BDB050421
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050421/BDB050421.sdf
Basic Properties
Compound ID
E3L050421
Internal ID
BDB050421
Molecular formula
C47H60N6O6
Molecular weight
805.033000
Exact mass
804.457434
XLogP
6.3776
TPSA
153.2000
HBA / HBD
7 / 4
Rotatable bonds
16
Heavy atoms / rings
59 / 5
Activity summary
Ki > 4000.00000000 nM
1 activity record(s) imported
InChIKey
KMAMPFGXPHTYPQ-KMHPXQNHSA-N
SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
Aliases
BDBM50267297 (preferred) A-792611 (source_name) BDBM50267297 (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:BDBM50267297 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267297 Open - 10.1021/jm900044w PMID: 19323562
PubChem CID11274374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050421/BDB050421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050421/BDB050421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050421/BDB050421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050421/BDB050421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050421/BDB050421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50267297 Ki >4000 nM Low DOI: 10.1021/jm900044w
PMID: 19323562 		1