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BDBM50434421

E3L055978
Internal ID: BDB055978
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055978/BDB055978.sdf
Basic Properties
Compound ID
E3L055978
Internal ID
BDB055978
Molecular formula
C31H46ClN5O4
Molecular weight
588.193000
Exact mass
587.323833
XLogP
2.6681
TPSA
141.9900
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
KWVRUVRFGUYXOQ-GTDADLLQSA-N
SMILES
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
Aliases
BDBM50434421 (preferred) 4-[[(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxyhexanoyl]amino]adamantane-1-carboxamide (source_name) BDBM50434421 (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:BDBM50434421 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434421 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID53232833 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)NC1C2CC3CC1CC(C(N)=O)(C3)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055978/BDB055978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055978/BDB055978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055978/BDB055978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055978/BDB055978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055978/BDB055978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434421 IC50 1.3 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1