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BDBM50328908

E3L052790
Internal ID: BDB052790
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052790/BDB052790.sdf
Basic Properties
Compound ID
E3L052790
Internal ID
BDB052790
Molecular formula
C33H37Cl3N4O5
Molecular weight
676.041000
Exact mass
674.182953
XLogP
6.5483
TPSA
102.0200
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.05000000 nM
2 activity record(s) imported
InChIKey
XYLTVVBRHCPAHD-FTJBHMTQSA-N
SMILES
COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1
Aliases
BDBM50328908 (preferred) methyl 4-chloro-3-(((3R,4S)-N-cyclopropyl-4-(6-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)pyridin-3-yl)piperidine-3-carboxamido)methyl)benzylcarbamate (source_name) BDBM50328908 (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:BDBM50328908 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328908 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
PubChem CID52943065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052790/BDB052790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052790/BDB052790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052790/BDB052790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052790/BDB052790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052790/BDB052790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328908 IC50 0.05 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328908 IC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1