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BDBM50330362

E3L052895
Internal ID: BDB052895
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052895/BDB052895.sdf
Basic Properties
Compound ID
E3L052895
Internal ID
BDB052895
Molecular formula
C36H44N4O5
Molecular weight
612.771000
Exact mass
612.331171
XLogP
4.6714
TPSA
94.1800
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
VDYBDHDHYNXGPG-AKGWNBJDSA-N
SMILES
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
Aliases
BDBM50330362 (preferred) (1R,5S)-N-cyclopropyl-N-((2-methoxy-3-methylpyridin-4-yl)methyl)-7-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50330362 (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:BDBM50330362 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330362 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52942257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052895/BDB052895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052895/BDB052895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052895/BDB052895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052895/BDB052895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052895/BDB052895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330362 IC50 1.4 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330362 IC50 18 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1