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BDBM50352974

E3L053751
Internal ID: BDB053751
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053751/BDB053751.sdf
Basic Properties
Compound ID
E3L053751
Internal ID
BDB053751
Molecular formula
C27H28N4O3
Molecular weight
456.546000
Exact mass
456.216141
XLogP
3.8409
TPSA
79.6200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
REBBXLRILBIALU-HXUWFJFHSA-N
SMILES
Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1-c1ccccc1
Aliases
BDBM50352974 (preferred) [2-(2,6-dimethylphenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone (source_name) BDBM50352974 (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:BDBM50352974 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352974 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56665118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](CO)C2)c2ncccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053751/BDB053751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053751/BDB053751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053751/BDB053751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053751/BDB053751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053751/BDB053751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352974 IC50 143 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1