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BDBM50614469

E3L063178
Internal ID: BDB063178
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB063178/BDB063178.sdf
Basic Properties
Compound ID
E3L063178
Internal ID
BDB063178
Molecular formula
C36H60N4O5
Molecular weight
628.899000
Exact mass
628.456371
XLogP
4.8035
TPSA
136.6300
HBA / HBD
5 / 5
Rotatable bonds
20
Heavy atoms / rings
45 / 2
Activity summary
IC50 unknown 0.84000000 nM
1 activity record(s) imported
InChIKey
IBLLBXKYLXOGGR-ZTTXAYQISA-N
SMILES
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
Aliases
BDBM50614469 (preferred) (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50614469 (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:BDBM50614469 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614469 Open - 10.7270/Q2XK8KTP PMID: 27690430
PubChem CID15725574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063178/BDB063178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063178/BDB063178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063178/BDB063178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063178/BDB063178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063178/BDB063178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50614469 IC50 0.84 nM Very high DOI: 10.7270/Q2XK8KTP
PMID: 27690430 		1