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BDBM50009890

E3L043599
Internal ID: BDB043599
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043599/BDB043599.sdf
Basic Properties
Compound ID
E3L043599
Internal ID
BDB043599
Molecular formula
C52H66N8O7
Molecular weight
915.149000
Exact mass
914.505446
XLogP
6.4844
TPSA
227.6800
HBA / HBD
8 / 8
Rotatable bonds
25
Heavy atoms / rings
67 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
KYSFAXUWAVUDOY-YONJSIODSA-N
SMILES
CC(C)CC(NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1
Aliases
BDBM50009890 (preferred) BDBM50009890 (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:BDBM50009890 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009890 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[C@H](O)C(CC(C)C)NC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043599/BDB043599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043599/BDB043599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043599/BDB043599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043599/BDB043599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043599/BDB043599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009890 IC50 49 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009890 IC50 15 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1