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BDBM50022379

E3L044143
Internal ID: BDB044143
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044143/BDB044143.sdf
Basic Properties
Compound ID
E3L044143
Internal ID
BDB044143
Molecular formula
C34H53N5O8S
Molecular weight
691.892000
Exact mass
691.361485
XLogP
3.2209
TPSA
188.8100
HBA / HBD
9 / 5
Rotatable bonds
16
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
PXLPJESVINIZQF-KRCBVYEFSA-N
SMILES
COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1
Aliases
BDBM50022379 (preferred) BDBM50022379 (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:BDBM50022379 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022379 Open - 10.1021/jm00394a035 PMID: 3118024
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CS(=O)(=O)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044143/BDB044143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044143/BDB044143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044143/BDB044143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044143/BDB044143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044143/BDB044143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022379 IC50 3 nM Very high DOI: 10.1021/jm00394a035
PMID: 3118024 		1