< Back to small molecule database

BDBM50054640

E3L045022
Internal ID: BDB045022
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045022/BDB045022.sdf
Basic Properties
Compound ID
E3L045022
Internal ID
BDB045022
Molecular formula
C26H29N3O3S
Molecular weight
463.603000
Exact mass
463.192963
XLogP
3.1572
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
VKUDTVHFNVOHTR-PKTZIBPZSA-N
SMILES
Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
Aliases
BDBM50054640 (preferred) (3R,5S)-N-benzhydryl-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxamide (source_name) BDBM50054640 (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:BDBM50054640 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054640 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID118709233 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)NC(c3ccccc3)c3ccccc3)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045022/BDB045022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045022/BDB045022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045022/BDB045022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045022/BDB045022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045022/BDB045022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054640 IC50 1200 nM Low DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054640 IC50 15200 nM Low DOI: 10.1021/ml500137b
PMID: 25050166 		1