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BDBM50352896

E3L053693
Internal ID: BDB053693
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053693/BDB053693.sdf
Basic Properties
Compound ID
E3L053693
Internal ID
BDB053693
Molecular formula
C28H35FN4O3
Molecular weight
494.611000
Exact mass
494.269319
XLogP
3.9947
TPSA
79.6200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3260.00000000 nM
1 activity record(s) imported
InChIKey
JGZQMYWCBHMPPO-HXUWFJFHSA-N
SMILES
COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](CO)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1
Aliases
BDBM50352896 (preferred) [1-cyclohexyl-2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxypyrrolo[3,2-c]pyridin-3-yl]-[(3R)-3-(hydroxymethyl)piperazin-1-yl]methanone (source_name) BDBM50352896 (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:BDBM50352896 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352896 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56668555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](CO)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053693/BDB053693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053693/BDB053693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053693/BDB053693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053693/BDB053693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053693/BDB053693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352896 IC50 3260 nM Low DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1