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BDBM50016067

E3L043927
Internal ID: BDB043927
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043927/BDB043927.sdf
Basic Properties
Compound ID
E3L043927
Internal ID
BDB043927
Molecular formula
C50H69N5O9
Molecular weight
884.128000
Exact mass
883.509529
XLogP
6.5194
TPSA
204.4200
HBA / HBD
9 / 7
Rotatable bonds
22
Heavy atoms / rings
64 / 4
Activity summary
IC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
CQVRCEXSPXWFEA-SRQLEFBDSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@@H](O)C(CC1CCCCC1)NC(=O)/C=C/C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
Aliases
BDBM50016067 (preferred) BDBM50016067 (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:BDBM50016067 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016067 Open - 10.1021/jm00164a058 PMID: 2405159
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(CC1CCCCC1)NC(=O)/C=C/C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043927/BDB043927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043927/BDB043927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043927/BDB043927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043927/BDB043927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043927/BDB043927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50016067 IC50 470 nM Moderate DOI: 10.1021/jm00164a058
PMID: 2405159 		1