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BDBM279798

E3L012736
Internal ID: BDB012736
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012736/BDB012736.sdf
Basic Properties
Compound ID
E3L012736
Internal ID
BDB012736
Molecular formula
C10H18N5O11P3
Molecular weight
477.200000
Exact mass
477.021566
XLogP
-0.2763
TPSA
249.4100
HBA / HBD
10 / 6
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
KUZHPABRZCTOEG-UHFFFAOYSA-N
SMILES
CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279798 (preferred) [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (source_name) BDBM279798 (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:BDBM279798 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279798 Open - 10.7270/Q2C53NVZ
PubChem CID136238595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012736/BDB012736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012736/BDB012736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012736/BDB012736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012736/BDB012736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012736/BDB012736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279798 EC50 4400 nM Low DOI: 10.7270/Q2C53NVZ 1