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BDBM50005310

E3L043265
Internal ID: BDB043265
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043265/BDB043265.sdf
Basic Properties
Compound ID
E3L043265
Internal ID
BDB043265
Molecular formula
C38H45N3O7
Molecular weight
655.792000
Exact mass
655.325751
XLogP
4.5671
TPSA
142.1100
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 391.00000000 nM
1 activity record(s) imported
InChIKey
YGCPSXMSPDEGJI-OHBNGNMFSA-N
SMILES
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O
Aliases
BDBM50005310 (preferred) 4-Cyclohexyl-3-{2-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-3-phenyl-propionylamino]-4-methyl-pentanoylamino}-2-hydroxy-butyric acid methyl ester (source_name) BDBM50005310 (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:BDBM50005310 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005310 Open - 10.1021/jm00083a005 PMID: 1548674
PubChem CID44380355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043265/BDB043265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043265/BDB043265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043265/BDB043265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043265/BDB043265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043265/BDB043265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005310 IC50 391 nM Moderate DOI: 10.1021/jm00083a005
PMID: 1548674 		1