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BDBM50022637

E3L044221
Internal ID: BDB044221
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044221/BDB044221.sdf
Basic Properties
Compound ID
E3L044221
Internal ID
BDB044221
Molecular formula
C31H47N5O5
Molecular weight
569.747000
Exact mass
569.357720
XLogP
2.4075
TPSA
156.4400
HBA / HBD
6 / 6
Rotatable bonds
15
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 0.75000000 nM
1 activity record(s) imported
InChIKey
DDAOADFZGJHVFQ-MYHRABSESA-N
SMILES
CC(=O)N[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
BDBM50022637 (preferred) 2-(2-Acetylamino-3-phenyl-propionylamino)-N-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-3-(4H-imidazol-4-yl)-propionamide (source_name) BDBM50022637 (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:BDBM50022637 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022637 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[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/BDB044221/BDB044221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044221/BDB044221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044221/BDB044221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044221/BDB044221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044221/BDB044221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022637 IC50 0.75 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1