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BDBM50002978

E3L043149
Internal ID: BDB043149
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043149/BDB043149.sdf
Basic Properties
Compound ID
E3L043149
Internal ID
BDB043149
Molecular formula
C36H50N6O5S
Molecular weight
678.900000
Exact mass
678.356340
XLogP
4.9665
TPSA
158.3300
HBA / HBD
8 / 5
Rotatable bonds
16
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
BEFLIBGMQADGKE-AYFAOMBPSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCSc1ccccn1
Aliases
BDBM50002978 (preferred) {1-[1-[1-Cyclohexylmethyl-2-hydroxy-4-(pyridin-2-ylsulfanyl)-butylcarbamoyl]-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50002978 (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:BDBM50002978 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002978 Open - 10.1021/jm00097a010 PMID: 1404233
PubChem CID44344887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)CCSc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043149/BDB043149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043149/BDB043149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043149/BDB043149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043149/BDB043149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043149/BDB043149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50002978 IC50 130 nM Moderate DOI: 10.1021/jm00097a010
PMID: 1404233 		1