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BDBM50314653

E3L052165
Internal ID: BDB052165
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052165/BDB052165.sdf
Basic Properties
Compound ID
E3L052165
Internal ID
BDB052165
Molecular formula
C34H38Cl3N3O2
Molecular weight
627.056000
Exact mass
625.202960
XLogP
8.1217
TPSA
79.3500
HBA / HBD
4 / 1
Rotatable bonds
15
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 0.11000000 nM
2 activity record(s) imported
InChIKey
BOGNZMNIJKBCJR-MHZLTWQESA-N
SMILES
Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1
Aliases
BDBM50314653 (preferred) (S)-3-amino-N-(2-chloro-5-(3-cyanopropyl)benzyl)-N-cyclopropyl-2-(4-(3-(2,6-dichloro-4-methylphenoxy)propyl)benzyl)propanamide (source_name) BDBM50314653 (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:BDBM50314653 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314653 Open - 10.1016/j.bmcl.2010.02.036 PMID: 20206513
PubChem CID46883845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052165/BDB052165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052165/BDB052165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052165/BDB052165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052165/BDB052165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052165/BDB052165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314653 IC50 0.11 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50314653 IC50 4.6 nM Very high DOI: 10.1016/j.bmcl.2010.02.036
PMID: 20206513 		1