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BDBM50352900

E3L053697
Internal ID: BDB053697
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053697/BDB053697.sdf
Basic Properties
Compound ID
E3L053697
Internal ID
BDB053697
Molecular formula
C27H33FN4O3
Molecular weight
480.584000
Exact mass
480.253669
XLogP
4.8169
TPSA
79.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
LUHVOCYSMWXAQK-KRWDZBQOSA-N
SMILES
Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
Aliases
BDBM50352900 (preferred) 1-cyclohexyl-2-(3-fluoro-2,6-dimethylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one (source_name) BDBM50352900 (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:BDBM50352900 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352900 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56682095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053697/BDB053697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053697/BDB053697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053697/BDB053697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053697/BDB053697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053697/BDB053697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352900 IC50 37 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1