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BDBM50009913

E3L043622
Internal ID: BDB043622
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043622/BDB043622.sdf
Basic Properties
Compound ID
E3L043622
Internal ID
BDB043622
Molecular formula
C52H67N5O7
Molecular weight
874.136000
Exact mass
873.504049
XLogP
6.5798
TPSA
172.3200
HBA / HBD
8 / 5
Rotatable bonds
17
Heavy atoms / rings
64 / 6
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
QJGASVJTWTYJAK-LYOGXYCBSA-N
SMILES
CC(C)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1
Aliases
BDBM50009913 (preferred) BDBM50009913 (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:BDBM50009913 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009913 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)(C)OC(=O)NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043622/BDB043622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043622/BDB043622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043622/BDB043622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043622/BDB043622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043622/BDB043622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009913 IC50 700 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1