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BDBM279807

E3L012745
Internal ID: BDB012745
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012745/BDB012745.sdf
Basic Properties
Compound ID
E3L012745
Internal ID
BDB012745
Molecular formula
C19H35N6O4P
Molecular weight
442.501000
Exact mass
442.245740
XLogP
2.9801
TPSA
148.1500
HBA / HBD
6 / 4
Rotatable bonds
15
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1440.00000000 nM
1 activity record(s) imported
InChIKey
CVRUJOKJTBXQDD-UHFFFAOYSA-N
SMILES
CCCCCCCCCCNP(=O)(O)COC(C)Cn1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279807 (preferred) 1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl-N-decylphosphonamidic acid (source_name) BDBM279807 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q99973 TEP1;TLP1;TP1
Telomerase protein component 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM279807 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279807 Open - 10.7270/Q2C53NVZ
PubChem CID136238603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCNP(=O)(O)COC(C)Cn1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012745/BDB012745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012745/BDB012745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012745/BDB012745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012745/BDB012745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012745/BDB012745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279807 EC50 1440 nM Low DOI: 10.7270/Q2C53NVZ 1