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BDBM50282606

E3L050935
Internal ID: BDB050935
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050935/BDB050935.sdf
Basic Properties
Compound ID
E3L050935
Internal ID
BDB050935
Molecular formula
C42H58N8O8S
Molecular weight
835.041000
Exact mass
834.409832
XLogP
2.4596
TPSA
221.7900
HBA / HBD
10 / 5
Rotatable bonds
21
Heavy atoms / rings
59 / 5
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
JAXWKXQCOJCWAH-RRNXAADDSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1C(=O)CS(=O)(=O)c2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1
Aliases
BDBM50282606 (preferred) BDBM50282606 (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:BDBM50282606 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50282606 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)CCN1C(=O)CS(=O)(=O)c2ccncc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050935/BDB050935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050935/BDB050935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050935/BDB050935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050935/BDB050935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050935/BDB050935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50282606 IC50 8 nM Very high DOI: 10.1016/S0960-894X(01)80347-4 1