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BDBM18277

E3L000354
Internal ID: BDB000354
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000354/BDB000354.sdf
Basic Properties
Compound ID
E3L000354
Internal ID
BDB000354
Molecular formula
C29H45N3O4
Molecular weight
499.696000
Exact mass
499.341007
XLogP
4.5047
TPSA
106.7000
HBA / HBD
6 / 3
Rotatable bonds
16
Heavy atoms / rings
36 / 2
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
ZNJMRVDDTCUBGP-NDEVUPSOSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C
Aliases
BDBM18277 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,8-dimethylnonanamide (source_name) BDBM18277 (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:BDBM18277 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18277 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10074684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000354/BDB000354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000354/BDB000354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000354/BDB000354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000354/BDB000354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000354/BDB000354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18277 IC50 5 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1