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BDBM50546118

E3L060100
Internal ID: BDB060100
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB060100/BDB060100.sdf
Basic Properties
Compound ID
E3L060100
Internal ID
BDB060100
Molecular formula
C19H24Cl2N2O3S
Molecular weight
431.385000
Exact mass
430.088469
XLogP
3.7010
TPSA
83.6300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YZSHYKDKXBISOU-OALUTQOASA-N
SMILES
CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
Aliases
BDBM50546118 (preferred) N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-(2-methylpropyl)benzenesulfonamide (source_name) BDBM50546118 (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:BDBM50546118 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546118 Open - 10.1021/acsmedchemlett.9b00044 PMID: 31223443
PubChem CID162660657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060100/BDB060100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060100/BDB060100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060100/BDB060100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060100/BDB060100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060100/BDB060100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50546118 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.9b00044
PMID: 31223443 		1