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BDBM50387257

E3L054763
Internal ID: BDB054763
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054763/BDB054763.sdf
Basic Properties
Compound ID
E3L054763
Internal ID
BDB054763
Molecular formula
C26H42ClFN4O3
Molecular weight
513.098000
Exact mass
512.292947
XLogP
3.4191
TPSA
98.9000
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
YDVBRBZYWYNERE-JQIPMYIQSA-N
SMILES
CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C
Aliases
BDBM50387257 (preferred) (2S,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-[(2S)-2-methylbutyl]-2-propan-2-ylhexanamide (source_name) BDBM50387257 (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:BDBM50387257 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387257 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID70692597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054763/BDB054763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054763/BDB054763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054763/BDB054763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054763/BDB054763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054763/BDB054763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387257 IC50 1.4 nM Very high DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1