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BDBM50434429

E3L055986
Internal ID: BDB055986
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055986/BDB055986.sdf
Basic Properties
Compound ID
E3L055986
Internal ID
BDB055986
Molecular formula
C27H45ClN4O4
Molecular weight
525.134000
Exact mass
524.312934
XLogP
2.7866
TPSA
119.1300
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
LVGYOZLQPCBCIB-NWSQWKLXSA-N
SMILES
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(CC)(CC)CO
Aliases
BDBM50434429 (preferred) (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide (source_name) BDBM50434429 (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:BDBM50434429 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434429 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID71660191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(CC)(CC)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055986/BDB055986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055986/BDB055986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055986/BDB055986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055986/BDB055986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055986/BDB055986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434429 IC50 1 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1