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BDBM50029587

E3L044652
Internal ID: BDB044652
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044652/BDB044652.sdf
Basic Properties
Compound ID
E3L044652
Internal ID
BDB044652
Molecular formula
C31H50N3O7P
Molecular weight
607.729000
Exact mass
607.338638
XLogP
4.0404
TPSA
154.0600
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
OWZVEYLJNPGLLH-QEETYVBOSA-N
SMILES
COP(=O)(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Aliases
BDBM50029587 (preferred) BDBM50029587 (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:BDBM50029587 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029587 Open - 10.1021/jm00022a022 PMID: 7473584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044652/BDB044652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044652/BDB044652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044652/BDB044652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044652/BDB044652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044652/BDB044652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029587 IC50 27000 nM Low DOI: 10.1021/jm00022a022
PMID: 7473584 		1