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BDBM50212189

E3L048584
Internal ID: BDB048584
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048584/BDB048584.sdf
Basic Properties
Compound ID
E3L048584
Internal ID
BDB048584
Molecular formula
C34H31N3O3
Molecular weight
529.640000
Exact mass
529.236542
XLogP
5.6459
TPSA
105.2100
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 275000.00000000 nM
1 activity record(s) imported
InChIKey
LTHZWJXJHAGGMX-QIKUIUABSA-N
SMILES
C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O
Aliases
BDBM50212189 (preferred) 2-[(5R,14R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]benzonitrile (source_name) BDBM50212189 (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:BDBM50212189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212189 Open - 10.1016/j.bmcl.2007.04.072 PMID: 17482814
PubChem CID44441743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(N)Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048584/BDB048584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048584/BDB048584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048584/BDB048584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048584/BDB048584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048584/BDB048584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50212189 IC50 275000 nM Low DOI: 10.1016/j.bmcl.2007.04.072
PMID: 17482814 		1