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BDBM50054644

E3L045026
Internal ID: BDB045026
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045026/BDB045026.sdf
Basic Properties
Compound ID
E3L045026
Internal ID
BDB045026
Molecular formula
C21H29Cl2N3O3
Molecular weight
442.387000
Exact mass
441.158597
XLogP
3.9872
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
VPHFZAIDKCROMZ-CABCVRRESA-N
SMILES
CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
Aliases
BDBM50054644 (preferred) Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate (source_name) BDBM50054644 (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:BDBM50054644 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054644 Open - 10.1021/ml500137b PMID: 25050166
PubChem CID78350457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045026/BDB045026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045026/BDB045026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045026/BDB045026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045026/BDB045026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045026/BDB045026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054644 IC50 200 nM Moderate DOI: 10.1021/ml500137b
PMID: 25050166 		1