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BDBM50011697

E3L043686
Internal ID: BDB043686
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043686/BDB043686.sdf
Basic Properties
Compound ID
E3L043686
Internal ID
BDB043686
Molecular formula
C33H50N6O6
Molecular weight
626.799000
Exact mass
626.379183
XLogP
2.8674
TPSA
165.7500
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
LOFRXZITDCNQHA-LJWNLINESA-N
SMILES
CN(C)C(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50011697 (preferred) {1-[1-(1-Cyclohexylmethyl-3-dimethylcarbamoyl-2-hydroxy-propylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50011697 (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:BDBM50011697 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011697 Open - 10.1021/jm00107a004 PMID: 2002469
PubChem CID13852880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043686/BDB043686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043686/BDB043686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043686/BDB043686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043686/BDB043686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043686/BDB043686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011697 IC50 45 nM High DOI: 10.1021/jm00107a004
PMID: 2002469 		1