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BDBM50391338

E3L054936
Internal ID: BDB054936
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054936/BDB054936.sdf
Basic Properties
Compound ID
E3L054936
Internal ID
BDB054936
Molecular formula
C27H41N5O4
Molecular weight
499.656000
Exact mass
499.315855
XLogP
1.9814
TPSA
136.2100
HBA / HBD
5 / 5
Rotatable bonds
13
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 1200000.00000000 nM
1 activity record(s) imported
InChIKey
ATSWANWTWIQIGM-RJGXRXQPSA-N
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C
Aliases
BDBM50391338 (preferred) (2S)-N-[(2R)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]-N'-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(1H-imidazol-5-ylmethyl)propanediamide (source_name) BDBM50391338 (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:BDBM50391338 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391338 Open - 10.1016/S0960-894X(00)80624-1
PubChem CID44267824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054936/BDB054936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054936/BDB054936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054936/BDB054936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054936/BDB054936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054936/BDB054936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50391338 IC50 1200000 nM Low DOI: 10.1016/S0960-894X(00)80624-1 1