< Back to small molecule database

BDBM50311805

E3L051933
Internal ID: BDB051933
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051933/BDB051933.sdf
Basic Properties
Compound ID
E3L051933
Internal ID
BDB051933
Molecular formula
C35H38ClF2N3O3
Molecular weight
622.156000
Exact mass
621.256976
XLogP
6.2253
TPSA
62.8300
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 1.37000000 nM
2 activity record(s) imported
InChIKey
LBNVANDBNOMBKR-SETSBSEESA-N
SMILES
COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
Aliases
BDBM50311805 (preferred) (1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(3-methoxy-2-methylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50311805 (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:BDBM50311805 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311805 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID46880050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051933/BDB051933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051933/BDB051933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051933/BDB051933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051933/BDB051933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051933/BDB051933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311805 IC50 1.37 nM Very high DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311805 IC50 54 nM High DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1