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BDBM50022636

E3L044220
Internal ID: BDB044220
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044220/BDB044220.sdf
Basic Properties
Compound ID
E3L044220
Internal ID
BDB044220
Molecular formula
C30H49N3O6
Molecular weight
547.737000
Exact mass
547.362136
XLogP
3.4617
TPSA
136.9900
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
39 / 2
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
GLVMEDLGIQJVEO-JSLVBRCRSA-N
SMILES
CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
Aliases
BDBM50022636 (preferred) {1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-pentylcarbamoyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid ethyl ester (source_name) BDBM50022636 (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:BDBM50022636 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022636 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212980 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044220/BDB044220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044220/BDB044220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044220/BDB044220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044220/BDB044220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044220/BDB044220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022636 IC50 1.1 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1