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BDBM50382335

E3L054636
Internal ID: BDB054636
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054636/BDB054636.sdf
Basic Properties
Compound ID
E3L054636
Internal ID
BDB054636
Molecular formula
C27H43ClFN3O3
Molecular weight
512.110000
Exact mass
511.297698
XLogP
5.2027
TPSA
87.8200
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 0.27000000 nM
3 activity record(s) imported
InChIKey
LGZMQYLGIALXSF-VHSZZVNMSA-N
SMILES
COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1
Aliases
BDBM50382335 (preferred) (3R)-N-[(2S)-2-amino-3-cyclohexylpropyl]-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (source_name) BDBM50382335 (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:BDBM50382335 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382335 Open - 10.1021/ml200137x PMID: 24900262
PubChem CID57544848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)NC[C@@H](N)CC2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054636/BDB054636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054636/BDB054636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054636/BDB054636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054636/BDB054636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054636/BDB054636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382335 IC50 2.2 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382335 IC50 0.27 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382335 IC50 69 nM High DOI: 10.1021/ml200137x
PMID: 24900262 		1