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BDBM50025934

E3L044546
Internal ID: BDB044546
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044546/BDB044546.sdf
Basic Properties
Compound ID
E3L044546
Internal ID
BDB044546
Molecular formula
C46H68N8O7
Molecular weight
845.099000
Exact mass
844.521097
XLogP
4.1666
TPSA
206.8800
HBA / HBD
9 / 7
Rotatable bonds
21
Heavy atoms / rings
61 / 4
Activity summary
Ki unknown 0.06400000 nM
1 activity record(s) imported
InChIKey
HSZKRMBOKKRAQJ-HECCNADXSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM50025934 (preferred) BDBM50025934 (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:BDBM50025934 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025934 Open - 10.1021/jm00150a001 PMID: 3906130
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[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044546/BDB044546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044546/BDB044546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044546/BDB044546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044546/BDB044546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044546/BDB044546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025934 Ki 0.064 nM Very high DOI: 10.1021/jm00150a001
PMID: 3906130 		1