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BDBM50022615

E3L044201
Internal ID: BDB044201
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044201/BDB044201.sdf
Basic Properties
Compound ID
E3L044201
Internal ID
BDB044201
Molecular formula
C35H55N5O5
Molecular weight
625.855000
Exact mass
625.420320
XLogP
3.8238
TPSA
156.4400
HBA / HBD
6 / 6
Rotatable bonds
16
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
BISINJVLQYCTJX-WRPDIKACSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
Aliases
BDBM50022615 (preferred) N-{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-3,3-dimethyl-butyramide (source_name) BDBM50022615 (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:BDBM50022615 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022615 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044201/BDB044201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044201/BDB044201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044201/BDB044201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044201/BDB044201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044201/BDB044201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022615 IC50 1 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1