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BDBM50352975

E3L053752
Internal ID: BDB053752
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053752/BDB053752.sdf
Basic Properties
Compound ID
E3L053752
Internal ID
BDB053752
Molecular formula
C28H36N4O3
Molecular weight
476.621000
Exact mass
476.278741
XLogP
5.0110
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 694.00000000 nM
1 activity record(s) imported
InChIKey
PXQCSMBFNSTKJB-OAQYLSRUSA-N
SMILES
COC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(C3CCCCC3)c3cccnc23)CCN1
Aliases
BDBM50352975 (preferred) [1-cyclohexyl-2-(2,6-dimethylphenoxy)pyrrolo[3,2-b]pyridin-3-yl]-[(3R)-3-(methoxymethyl)piperazin-1-yl]methanone (source_name) BDBM50352975 (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:BDBM50352975 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352975 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56682099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(C3CCCCC3)c3cccnc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053752/BDB053752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053752/BDB053752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053752/BDB053752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053752/BDB053752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053752/BDB053752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352975 IC50 694 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1