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BDBM50259421

E3L050091
Internal ID: BDB050091
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050091/BDB050091.sdf
Basic Properties
Compound ID
E3L050091
Internal ID
BDB050091
Molecular formula
C35H40ClN3O5
Molecular weight
618.174000
Exact mass
617.265649
XLogP
5.3391
TPSA
80.3400
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
DLWJJWDDLZYACA-AKGWNBJDSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259421 (preferred) (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259421 (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:BDBM50259421 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259421 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44158063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050091/BDB050091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050091/BDB050091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050091/BDB050091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050091/BDB050091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050091/BDB050091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259421 IC50 3.2 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259421 IC50 86 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1