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BDBM50022619

E3L044205
Internal ID: BDB044205
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044205/BDB044205.sdf
Basic Properties
Compound ID
E3L044205
Internal ID
BDB044205
Molecular formula
C33H53N5O4
Molecular weight
583.818000
Exact mass
583.409755
XLogP
3.5170
TPSA
139.3700
HBA / HBD
6 / 6
Rotatable bonds
17
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
IEOVLRDXARFDHB-STVCLKQXSA-N
SMILES
CC(C)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50022619 (preferred) N-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethyl]-2-isobutylamino-3-phenyl-propionamide (source_name) BDBM50022619 (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:BDBM50022619 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022619 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID118718104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044205/BDB044205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044205/BDB044205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044205/BDB044205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044205/BDB044205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044205/BDB044205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022619 IC50 0.3 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1