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BDBM50259454

E3L050124
Internal ID: BDB050124
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050124/BDB050124.sdf
Basic Properties
Compound ID
E3L050124
Internal ID
BDB050124
Molecular formula
C34H32Cl2F3N3O4
Molecular weight
674.547000
Exact mass
673.172197
XLogP
6.4059
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.79000000 nM
2 activity record(s) imported
InChIKey
IDXLHUPKARTEIR-KPURRNSFSA-N
SMILES
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
Aliases
BDBM50259454 (preferred) (1R,5S)-3-acetyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[2-(2,3,6-trifluorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259454 (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:BDBM50259454 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259454 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44158273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050124/BDB050124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050124/BDB050124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050124/BDB050124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050124/BDB050124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050124/BDB050124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259454 IC50 54 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259454 IC50 0.79 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1