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BDBM50352901

E3L053698
Internal ID: BDB053698
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053698/BDB053698.sdf
Basic Properties
Compound ID
E3L053698
Internal ID
BDB053698
Molecular formula
C26H31FN4O3
Molecular weight
466.557000
Exact mass
466.238019
XLogP
4.5085
TPSA
79.3600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
AKLMVXPTDFTPSA-KRWDZBQOSA-N
SMILES
Cc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
Aliases
BDBM50352901 (preferred) 1-cyclohexyl-2-(5-fluoro-2-methylphenoxy)-3-[(3S)-3-methylpiperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one (source_name) BDBM50352901 (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:BDBM50352901 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352901 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56672053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1Oc1c(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/BDB053698/BDB053698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053698/BDB053698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053698/BDB053698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053698/BDB053698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053698/BDB053698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352901 IC50 11 nM High DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1