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BDBM50012753

E3L043747
Internal ID: BDB043747
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043747/BDB043747.sdf
Basic Properties
Compound ID
E3L043747
Internal ID
BDB043747
Molecular formula
C36H58N5O8P
Molecular weight
719.861000
Exact mass
719.402300
XLogP
5.4322
TPSA
180.9700
HBA / HBD
9 / 5
Rotatable bonds
18
Heavy atoms / rings
50 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
QOOPUUQBNPENEC-YDPTYEFTSA-N
SMILES
CC(C)OP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC(C)C
Aliases
BDBM50012753 (preferred) {3-[2-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-3-(3H-imidazol-4-yl)-propionylamino]-4-cyclohexyl-2-hydroxy-butyl}-phosphonic acid diisopropyl ester (source_name) BDBM50012753 (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:BDBM50012753 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012753 Open - 10.1021/jm00164a011 PMID: 2105396
PubChem CID90663436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043747/BDB043747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043747/BDB043747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043747/BDB043747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043747/BDB043747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043747/BDB043747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012753 IC50 1500 nM Low DOI: 10.1021/jm00164a011
PMID: 2105396 		1