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BDBM50286816

E3L051019
Internal ID: BDB051019
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051019/BDB051019.sdf
Basic Properties
Compound ID
E3L051019
Internal ID
BDB051019
Molecular formula
C32H48N6O9
Molecular weight
660.769000
Exact mass
660.348277
XLogP
0.8067
TPSA
232.0700
HBA / HBD
9 / 8
Rotatable bonds
18
Heavy atoms / rings
47 / 2
Activity summary
IC50 unknown 63000.00000000 nM
1 activity record(s) imported
InChIKey
WEBBJPGIYDHVGY-VHFKECKOSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)O
Aliases
BDBM50286816 (preferred) BDBM50286816 (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:BDBM50286816 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286816 Open - 10.1016/0960-894X(95)00150-R
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@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051019/BDB051019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051019/BDB051019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051019/BDB051019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051019/BDB051019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051019/BDB051019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50286816 IC50 63000 nM Low DOI: 10.1016/0960-894X(95)00150-R 1