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BDBM50012951

E3L043780
Internal ID: BDB043780
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043780/BDB043780.sdf
Basic Properties
Compound ID
E3L043780
Internal ID
BDB043780
Molecular formula
C38H51N5O7
Molecular weight
689.854000
Exact mass
689.378849
XLogP
3.4657
TPSA
162.9500
HBA / HBD
8 / 4
Rotatable bonds
15
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
NQXSBCTYTMQGGJ-ICAZUDSDSA-N
SMILES
CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
Aliases
BDBM50012951 (preferred) 4-Cyclohexyl-2-hydroxy-3-[3-(1H-imidazol-4-yl)-2-(4-morpholin-4-yl-2-naphthalen-1-ylmethyl-4-oxo-butyrylamino)-propionylamino]-butyric acid isopropyl ester (source_name) BDBM50012951 (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:BDBM50012951 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012951 Open - 10.1021/jm00172a005 PMID: 2120440
PubChem CID6918046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043780/BDB043780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043780/BDB043780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043780/BDB043780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043780/BDB043780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043780/BDB043780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012951 IC50 4.7 nM Very high DOI: 10.1021/jm00172a005
PMID: 2120440 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012951 IC50 2.4 nM Very high DOI: 10.1021/jm00172a005
PMID: 2120440 		1