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BDBM50427036

E3L055690
Internal ID: BDB055690
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055690/BDB055690.sdf
Basic Properties
Compound ID
E3L055690
Internal ID
BDB055690
Molecular formula
C25H32N2O3
Molecular weight
408.542000
Exact mass
408.241293
XLogP
4.0109
TPSA
59.5900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
DRGBEZGEYKBZRH-UHFFFAOYSA-N
SMILES
COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
Aliases
BDBM50427036 (preferred) Piperidine-3-carboxylic acid [9-(4-methoxy-butyl)-9H-xanthen-9-ylmethyl]-amide (source_name) BDBM50427036 (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:BDBM50427036 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427036 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID11963439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055690/BDB055690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055690/BDB055690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055690/BDB055690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055690/BDB055690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055690/BDB055690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427036 IC50 4000 nM Low DOI: 10.1021/jm301706j
PMID: 23360239 		1