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BDBM50046784

E3L044884
Internal ID: BDB044884
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044884/BDB044884.sdf
Basic Properties
Compound ID
E3L044884
Internal ID
BDB044884
Molecular formula
C35H52N6O7S
Molecular weight
700.903000
Exact mass
700.361819
XLogP
2.6907
TPSA
185.2100
HBA / HBD
10 / 5
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
DQBYPOXZFQVFFV-NWBQTEKMSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O
Aliases
BDBM50046784 (preferred) BDBM50046784 (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:BDBM50046784 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046784 Open - 10.1021/jm00056a005 PMID: 8474101
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044884/BDB044884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044884/BDB044884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044884/BDB044884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044884/BDB044884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044884/BDB044884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046784 IC50 39 nM High DOI: 10.1021/jm00056a005
PMID: 8474101 		1