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BDBM50077684

E3L045401
Internal ID: BDB045401
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045401/BDB045401.sdf
Basic Properties
Compound ID
E3L045401
Internal ID
BDB045401
Molecular formula
C30H30N2O4
Molecular weight
482.580000
Exact mass
482.220557
XLogP
5.1329
TPSA
69.6800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
GTSLCYHNKKYWIT-WDYNHAJCSA-N
SMILES
O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1cccnc1
Aliases
BDBM50077684 (preferred) Nicotinic acid 2-{4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-phenoxy}-ethyl ester (source_name) BDBM50077684 (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:BDBM50077684 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077684 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045401/BDB045401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045401/BDB045401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045401/BDB045401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045401/BDB045401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045401/BDB045401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077684 IC50 580 nM Moderate DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1