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BDBM50259439

E3L050109
Internal ID: BDB050109
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050109/BDB050109.sdf
Basic Properties
Compound ID
E3L050109
Internal ID
BDB050109
Molecular formula
C36H39Cl2N3O4
Molecular weight
648.631000
Exact mass
647.231762
XLogP
6.5510
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
YCWGQZAZVGUKDL-DLFZDVPBSA-N
SMILES
COc1ccccc1OCCCc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Aliases
BDBM50259439 (preferred) (1R,5S)-3-acetyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2-methoxyphenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259439 (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:BDBM50259439 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259439 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID44158067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OCCCc1ccc(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/BDB050109/BDB050109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050109/BDB050109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050109/BDB050109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050109/BDB050109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050109/BDB050109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259439 IC50 1900 nM Low DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259439 IC50 19 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1