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BDBM50259459

E3L050129
Internal ID: BDB050129
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050129/BDB050129.sdf
Basic Properties
Compound ID
E3L050129
Internal ID
BDB050129
Molecular formula
C37H38ClF3N4O4
Molecular weight
695.182000
Exact mass
694.253368
XLogP
5.5519
TPSA
104.9700
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 0.55000000 nM
2 activity record(s) imported
InChIKey
PWWVNKKSEQHDFS-UHFFFAOYSA-N
SMILES
NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
Aliases
BDBM50259459 (preferred) 3-(4-amino-4-oxobutanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259459 (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:BDBM50259459 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259459 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44574908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050129/BDB050129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050129/BDB050129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050129/BDB050129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050129/BDB050129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050129/BDB050129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259459 IC50 0.55 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259459 IC50 56 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1