< Back to small molecule database

BDBM50427037

E3L055691
Internal ID: BDB055691
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055691/BDB055691.sdf
Basic Properties
Compound ID
E3L055691
Internal ID
BDB055691
Molecular formula
C27H31N3O3S
Molecular weight
477.630000
Exact mass
477.208613
XLogP
3.1997
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
TUYPQRDSHLXMFM-BJKOFHAPSA-N
SMILES
Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
Aliases
BDBM50427037 (preferred) (3s,5r)-N-(2,2-Diphenylethyl)-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide (source_name) BDBM50427037 (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:BDBM50427037 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427037 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID11993712 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)NCC(c3ccccc3)c3ccccc3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055691/BDB055691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055691/BDB055691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055691/BDB055691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055691/BDB055691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055691/BDB055691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427037 IC50 1200 nM Low DOI: 10.1021/jm301706j
PMID: 23360239 		2 source records