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BDBM50066257

E3L045267
Internal ID: BDB045267
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045267/BDB045267.sdf
Basic Properties
Compound ID
E3L045267
Internal ID
BDB045267
Molecular formula
C28H40N4O5
Molecular weight
512.651000
Exact mass
512.299870
XLogP
3.4655
TPSA
93.3200
HBA / HBD
8 / 3
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
MYZPRGQYGKXHEE-XUZZJYLKSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3c(c2)NCCO3)C(C)C)ccc1OC
Aliases
BDBM50066257 (preferred) N-[[(3S,4S)-4-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50066257 (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:BDBM50066257 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066257 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID118727805 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]2Nc2ccc3c(c2)NCCO3)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045267/BDB045267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045267/BDB045267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045267/BDB045267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045267/BDB045267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045267/BDB045267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066257 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1