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BDBM50382336

E3L054637
Internal ID: BDB054637
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054637/BDB054637.sdf
Basic Properties
Compound ID
E3L054637
Internal ID
BDB054637
Molecular formula
C26H41ClN4O5
Molecular weight
525.090000
Exact mass
524.276548
XLogP
3.5800
TPSA
101.1600
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 2.70000000 nM
3 activity record(s) imported
InChIKey
GCNDDOJRCKHYLZ-ZXHYAQOVSA-N
SMILES
CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
Aliases
BDBM50382336 (preferred) Methyl 2-((r)-(3-chlorophenyl)((r)-1-((s)-1-(methylamino)-3-((s)-tetrahydro-2h-pyran-3-yl)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate (source_name) BDBM50382336 (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:BDBM50382336 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382336 Open - 10.1021/ml200137x PMID: 24900262
PubChem CID58017410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](C[C@@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054637/BDB054637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054637/BDB054637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054637/BDB054637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054637/BDB054637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054637/BDB054637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382336 IC50 5.5 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382336 IC50 2.7 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50382336 IC50 4.5 nM Very high DOI: 10.1021/ml200137x
PMID: 24900262 		1