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BDBM50023117

E3L044463
Internal ID: BDB044463
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044463/BDB044463.sdf
Basic Properties
Compound ID
E3L044463
Internal ID
BDB044463
Molecular formula
C34H54N4O6
Molecular weight
614.828000
Exact mass
614.404335
XLogP
4.1617
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
15
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
QOMAMPFLZMKZSC-JSRHHAARSA-N
SMILES
C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C
Aliases
BDBM50023117 (preferred) {1-[1-(1-Cyclohexylmethyl-2-hydroxy-4-isobutylcarbamoyl-pent-4-enylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (source_name) BDBM50023117 (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:BDBM50023117 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023117 Open - 10.1021/jm00394a008 PMID: 3312604
PubChem CID13877755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044463/BDB044463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044463/BDB044463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044463/BDB044463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044463/BDB044463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044463/BDB044463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023117 IC50 10 nM Very high DOI: 10.1021/jm00394a008
PMID: 3312604 		1