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BDBM50022944

E3L044321
Internal ID: BDB044321
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044321/BDB044321.sdf
Basic Properties
Compound ID
E3L044321
Internal ID
BDB044321
Molecular formula
C30H39N5O6
Molecular weight
565.671000
Exact mass
565.290034
XLogP
1.6537
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
13
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
VQGRKXKDPGOWAP-CQJMVLFOSA-N
SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO
Aliases
BDBM50022944 (preferred) {1-[1-((1S,2R)-1-Benzyl-2,3-dihydroxy-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50022944 (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:BDBM50022944 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022944 Open - 10.1021/jm00389a004 PMID: 3295239
PubChem CID13884399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044321/BDB044321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044321/BDB044321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044321/BDB044321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044321/BDB044321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044321/BDB044321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022944 IC50 2600 nM Low DOI: 10.1021/jm00389a004
PMID: 3295239 		1