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BDBM50065682

E3L045234
Internal ID: BDB045234
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045234/BDB045234.sdf
Basic Properties
Compound ID
E3L045234
Internal ID
BDB045234
Molecular formula
C33H42N2O6
Molecular weight
562.707000
Exact mass
562.304287
XLogP
5.5582
TPSA
78.4900
HBA / HBD
7 / 1
Rotatable bonds
15
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
WHRQSTQRIJWMMG-QVWWMRLHSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC
Aliases
BDBM50065682 (preferred) N-isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S*,4S*)-4-(3-phenoxybenzyloxy)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50065682 (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:BDBM50065682 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065682 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045234/BDB045234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045234/BDB045234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045234/BDB045234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045234/BDB045234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045234/BDB045234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065682 IC50 250 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1