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BDBM50314659

E3L052170
Internal ID: BDB052170
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052170/BDB052170.sdf
Basic Properties
Compound ID
E3L052170
Internal ID
BDB052170
Molecular formula
C30H31Cl3F2N2O2
Molecular weight
595.945000
Exact mass
594.141918
XLogP
7.9503
TPSA
55.5600
HBA / HBD
3 / 1
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
SJQLWFYLRHHGAF-UHFFFAOYSA-N
SMILES
NCCC(CC(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
Aliases
BDBM50314659 (preferred) 5-amino-3-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)pentanamide (source_name) BDBM50314659 (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:BDBM50314659 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314659 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID46884482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCC(CC(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052170/BDB052170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052170/BDB052170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052170/BDB052170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052170/BDB052170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052170/BDB052170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314659 IC50 650 nM Moderate DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1