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BDBM50054645

E3L045027
Internal ID: BDB045027
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045027/BDB045027.sdf
Basic Properties
Compound ID
E3L045027
Internal ID
BDB045027
Molecular formula
C23H27Cl2N3O3S
Molecular weight
496.460000
Exact mass
495.115018
XLogP
3.7494
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
HPUIZFVVRCFVIB-MSOLQXFVSA-N
SMILES
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C2)cc1
Aliases
BDBM50054645 (preferred) (3R,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide (source_name) BDBM50054645 (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:BDBM50054645 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054645 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID118709234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045027/BDB045027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045027/BDB045027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045027/BDB045027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045027/BDB045027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045027/BDB045027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054645 IC50 2600 nM Low DOI: 10.1021/ml500137b
PMID: 25050166 		1