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BDBM50387281

E3L054787
Internal ID: BDB054787
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054787/BDB054787.sdf
Basic Properties
Compound ID
E3L054787
Internal ID
BDB054787
Molecular formula
C27H45N5O5
Molecular weight
519.687000
Exact mass
519.342070
XLogP
1.1006
TPSA
151.2200
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
RADUCZWEACKWJL-ZJOUEHCJSA-N
SMILES
COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
Aliases
BDBM50387281 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-(2-methoxyphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanamide (source_name) BDBM50387281 (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:BDBM50387281 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387281 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID66645833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054787/BDB054787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054787/BDB054787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054787/BDB054787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054787/BDB054787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054787/BDB054787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387281 IC50 1.9 nM Very high DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1