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BDBM279802

E3L012740
Internal ID: BDB012740
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012740/BDB012740.sdf
Basic Properties
Compound ID
E3L012740
Internal ID
BDB012740
Molecular formula
C9H14N5O4PS
Molecular weight
319.283000
Exact mass
319.050412
XLogP
0.6114
TPSA
139.2800
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 7540.00000000 nM
1 activity record(s) imported
InChIKey
IAFONVIGGMKJMK-UHFFFAOYSA-N
SMILES
CC(Cn1cnc2c(=S)[nH]c(N)nc21)OCP(=O)(O)O
Aliases
BDBM279802 (preferred) 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid (source_name) BDBM279802 (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:BDBM279802 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279802 Open - 10.7270/Q2C53NVZ
PubChem CID18765100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1cnc2c(=S)[nH]c(N)nc21)OCP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012740/BDB012740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012740/BDB012740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012740/BDB012740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012740/BDB012740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012740/BDB012740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279802 EC50 7540 nM Low DOI: 10.7270/Q2C53NVZ 1