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BDBM50046774

E3L044874
Internal ID: BDB044874
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044874/BDB044874.sdf
Basic Properties
Compound ID
E3L044874
Internal ID
BDB044874
Molecular formula
C36H56N6O5
Molecular weight
652.881000
Exact mass
652.431219
XLogP
2.6140
TPSA
140.0300
HBA / HBD
7 / 4
Rotatable bonds
16
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
NWZYWWXWHYBAHC-KAAJUZHGSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
Aliases
BDBM50046774 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-pyrazol-1-yl-ethyl]-4-(4-methyl-piperazin-1-yl)-4-oxo-butyramide (source_name) BDBM50046774 (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:BDBM50046774 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046774 Open - 10.1021/jm00056a005 PMID: 8474101
PubChem CID10326954 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](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044874/BDB044874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044874/BDB044874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044874/BDB044874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044874/BDB044874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044874/BDB044874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046774 IC50 18 nM High DOI: 10.1021/jm00056a005
PMID: 8474101 		1