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BDBM50406421

E3L055254
Internal ID: BDB055254
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055254/BDB055254.sdf
Basic Properties
Compound ID
E3L055254
Internal ID
BDB055254
Molecular formula
C46H60N10O3
Molecular weight
801.053000
Exact mass
800.484986
XLogP
6.1260
TPSA
182.1800
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
59 / 6
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
ATLHHAOOYRUXSA-JEWBTKAFSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
Aliases
BDBM50406421 (preferred) BDBM50406421 (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:BDBM50406421 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406421 Open - 10.1021/jm00105a022 PMID: 1992113
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055254/BDB055254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055254/BDB055254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055254/BDB055254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055254/BDB055254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055254/BDB055254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406421 IC50 120 nM Moderate DOI: 10.1021/jm00105a022
PMID: 1992113 		2 source records