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BDBM50348999

E3L053501
Internal ID: BDB053501
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053501/BDB053501.sdf
Basic Properties
Compound ID
E3L053501
Internal ID
BDB053501
Molecular formula
C30H55N3O5
Molecular weight
537.786000
Exact mass
537.414172
XLogP
3.7669
TPSA
129.0600
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
38 / 1
Activity summary
IC50 unknown 2.88000000 nM
1 activity record(s) imported
InChIKey
AVFVHEZORFHJLW-CQJMVLFOSA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CN)C(C)C)C(C)C)ccc1OC
Aliases
BDBM50348999 (preferred) (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (source_name) BDBM50348999 (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:BDBM50348999 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348999 Open - 10.1016/j.bmc.2011.05.059 PMID: 21708467
PubChem CID56680291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CN)C(C)C)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053501/BDB053501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053501/BDB053501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053501/BDB053501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053501/BDB053501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053501/BDB053501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50348999 IC50 2.88 nM Very high DOI: 10.1016/j.bmc.2011.05.059
PMID: 21708467 		1