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BDBM50403370

E3L055197
Internal ID: BDB055197
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055197/BDB055197.sdf
Basic Properties
Compound ID
E3L055197
Internal ID
BDB055197
Molecular formula
C51H76N8O9
Molecular weight
945.216000
Exact mass
944.573526
XLogP
4.8674
TPSA
266.9600
HBA / HBD
10 / 9
Rotatable bonds
27
Heavy atoms / rings
68 / 4
Activity summary
IC50 unknown 0.03000000 nM
2 activity record(s) imported
InChIKey
YHLJEWZZOJLRNJ-CJAFUUPZSA-N
SMILES
CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Aliases
BDBM50403370 (preferred) BDBM50403370 (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:BDBM50403370 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403370 Open - 10.1016/S0960-894X(01)80160-8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055197/BDB055197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055197/BDB055197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055197/BDB055197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055197/BDB055197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055197/BDB055197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50403370 IC50 0.03 nM Very high DOI: 10.1016/S0960-894X(01)80160-8 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50403370 IC50 20 nM High DOI: 10.1016/S0960-894X(01)80160-8 1