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BDBM50259450

E3L050120
Internal ID: BDB050120
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050120/BDB050120.sdf
Basic Properties
Compound ID
E3L050120
Internal ID
BDB050120
Molecular formula
C35H37Cl2N3O5
Molecular weight
650.603000
Exact mass
649.211027
XLogP
5.9972
TPSA
80.3400
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 6.60000000 nM
2 activity record(s) imported
InChIKey
NUSQKZNDRMDGCK-FYBSXPHGSA-N
SMILES
COc1ccccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259450 (preferred) (1R,5S)-3-acetyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259450 (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:BDBM50259450 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259450 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44158199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[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/BDB050120/BDB050120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050120/BDB050120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050120/BDB050120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050120/BDB050120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050120/BDB050120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259450 IC50 6.6 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259450 IC50 415 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1