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BDBM50009914

E3L043623
Internal ID: BDB043623
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043623/BDB043623.sdf
Basic Properties
Compound ID
E3L043623
Internal ID
BDB043623
Molecular formula
C40H61N9O9
Molecular weight
811.982000
Exact mass
811.459225
XLogP
1.0663
TPSA
254.5800
HBA / HBD
11 / 7
Rotatable bonds
21
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 395.00000000 nM
1 activity record(s) imported
InChIKey
DJMRLHSCDBTTMM-ADGZEHFQSA-N
SMILES
CC(C)CC(NC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009914 (preferred) BDBM50009914 (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:BDBM50009914 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009914 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043623/BDB043623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043623/BDB043623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043623/BDB043623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043623/BDB043623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043623/BDB043623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009914 IC50 395 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1