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BDBM50282608

E3L050937
Internal ID: BDB050937
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050937/BDB050937.sdf
Basic Properties
Compound ID
E3L050937
Internal ID
BDB050937
Molecular formula
C42H61N5O8S
Molecular weight
796.044000
Exact mass
795.424085
XLogP
2.8606
TPSA
183.2400
HBA / HBD
9 / 5
Rotatable bonds
19
Heavy atoms / rings
56 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
HSBFPNJJFXWUSD-OINPDUSQSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1
Aliases
BDBM50282608 (preferred) BDBM50282608 (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:BDBM50282608 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282608 Open - 10.1016/S0960-894X(01)80347-4
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050937/BDB050937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050937/BDB050937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050937/BDB050937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050937/BDB050937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050937/BDB050937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282608 IC50 170 nM Moderate DOI: 10.1016/S0960-894X(01)80347-4 1