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BDBM50439250

E3L056207
Internal ID: BDB056207
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056207/BDB056207.sdf
Basic Properties
Compound ID
E3L056207
Internal ID
BDB056207
Molecular formula
C29H40FN5O2
Molecular weight
509.670000
Exact mass
509.316604
XLogP
3.8380
TPSA
77.5700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1.60000000 nM
2 activity record(s) imported
InChIKey
SURFEDDEQIGIAF-QQKQFIJSSA-N
SMILES
Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O
Aliases
BDBM50439250 (preferred) (3S,5R)-5-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-N-[(1R)-1-(5-fluoro-2-pyridinyl)-3-methylbutyl]piperidine-3-carboxamide (source_name) BDBM50439250 (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:BDBM50439250 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439250 Open - 10.1016/j.bmc.2013.06.057 PMID: 23886807
PubChem CID50914590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(=O)N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056207/BDB056207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056207/BDB056207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056207/BDB056207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056207/BDB056207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056207/BDB056207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50439250 IC50 1.6 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50439250 IC50 3.6 nM Very high DOI: 10.1016/j.bmc.2013.06.057
PMID: 23886807 		1