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BDBM50066258

E3L045268
Internal ID: BDB045268
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045268/BDB045268.sdf
Basic Properties
Compound ID
E3L045268
Internal ID
BDB045268
Molecular formula
C27H37N5O4
Molecular weight
495.624000
Exact mass
495.284555
XLogP
3.5375
TPSA
100.7400
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
FZJFCJHZKBIQOH-GBXCKJPGSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC
Aliases
BDBM50066258 (preferred) N-[[(3S,4S)-4-(3H-benzimidazol-5-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50066258 (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:BDBM50066258 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066258 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID118727804 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]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045268/BDB045268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045268/BDB045268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045268/BDB045268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045268/BDB045268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045268/BDB045268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066258 IC50 145 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1