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BDBM50314658

E3L052169
Internal ID: BDB052169
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052169/BDB052169.sdf
Basic Properties
Compound ID
E3L052169
Internal ID
BDB052169
Molecular formula
C29H29Cl3F2N2O2
Molecular weight
581.918000
Exact mass
580.126268
XLogP
7.2452
TPSA
55.5600
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 0.79000000 nM
2 activity record(s) imported
InChIKey
ARKBMNLTGFBKCG-UHFFFAOYSA-N
SMILES
NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
Aliases
BDBM50314658 (preferred) 3-Amino-2-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]benzyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)propanamide (source_name) BDBM50314658 (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:BDBM50314658 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314658 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID15981186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052169/BDB052169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052169/BDB052169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052169/BDB052169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052169/BDB052169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052169/BDB052169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314658 IC50 21 nM High DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314658 IC50 0.79 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1