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BDBM50065685

E3L045237
Internal ID: BDB045237
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045237/BDB045237.sdf
Basic Properties
Compound ID
E3L045237
Internal ID
BDB045237
Molecular formula
C27H35F3N2O5
Molecular weight
524.580000
Exact mass
524.249807
XLogP
4.6469
TPSA
69.2600
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
OXUZVSMBKBOOGX-NBGIEHNGSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC
Aliases
BDBM50065685 (preferred) N-isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S,4S)-4-(4-trifluoromethyl-phenoxy)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50065685 (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:BDBM50065685 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065685 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID59272225 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]2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045237/BDB045237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045237/BDB045237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045237/BDB045237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045237/BDB045237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045237/BDB045237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065685 IC50 450 nM Moderate DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1