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BDBM50022876

E3L044277
Internal ID: BDB044277
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044277/BDB044277.sdf
Basic Properties
Compound ID
E3L044277
Internal ID
BDB044277
Molecular formula
C30H43N3O5
Molecular weight
525.690000
Exact mass
525.320271
XLogP
3.9173
TPSA
113.6000
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 35000.00000000 nM
1 activity record(s) imported
InChIKey
QSQCLUYFNQFQAV-ACRXAMNQSA-N
SMILES
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC12CC3CC(CC(C3)C1)C2
Aliases
BDBM50022876 (preferred) tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1-adamantyl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (source_name) BDBM50022876 (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:BDBM50022876 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022876 Open - 10.1021/jm00398a008 PMID: 3279206
PubChem CID44366804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044277/BDB044277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044277/BDB044277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044277/BDB044277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044277/BDB044277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044277/BDB044277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022876 IC50 35000 nM Low DOI: 10.1021/jm00398a008
PMID: 3279206 		1