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BDBM50022639

E3L044223
Internal ID: BDB044223
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044223/BDB044223.sdf
Basic Properties
Compound ID
E3L044223
Internal ID
BDB044223
Molecular formula
C27H47N5O6
Molecular weight
537.702000
Exact mass
537.352634
XLogP
2.1848
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
IWRVXXDGBDHSOH-QCCYXRBGSA-N
SMILES
CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
Aliases
BDBM50022639 (preferred) {1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-pentylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid ethyl ester (source_name) BDBM50022639 (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:BDBM50022639 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022639 Open - 10.1021/jm00120a005 PMID: 3143009
PubChem CID14212983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)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/BDB044223/BDB044223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044223/BDB044223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044223/BDB044223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044223/BDB044223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044223/BDB044223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022639 IC50 10 nM Very high DOI: 10.1021/jm00120a005
PMID: 3143009 		1