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BDBM50300733

E3L051495
Internal ID: BDB051495
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051495/BDB051495.sdf
Basic Properties
Compound ID
E3L051495
Internal ID
BDB051495
Molecular formula
C24H19F4N5O
Molecular weight
469.442000
Exact mass
469.152573
XLogP
4.4624
TPSA
76.1000
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 20800.00000000 nM
1 activity record(s) imported
InChIKey
OPSMDCTXTURNQW-HSZRJFAPSA-N
SMILES
NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
Aliases
BDBM50300733 (preferred) (8R)-8-[3-(2-Fluoropyridin-3-yl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine (source_name) BDBM50300733 (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:BDBM50300733 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300733 Open - 10.1021/jm9006752 PMID: 19757823
PubChem CID11532880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051495/BDB051495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051495/BDB051495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051495/BDB051495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051495/BDB051495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051495/BDB051495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50300733 IC50 20800 nM Low DOI: 10.1021/jm9006752
PMID: 19757823 		1