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BDBM279792

E3L012730
Internal ID: BDB012730
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012730/BDB012730.sdf
Basic Properties
Compound ID
E3L012730
Internal ID
BDB012730
Molecular formula
C9H16N5O10P3S
Molecular weight
479.241000
Exact mass
478.983073
XLogP
0.8454
TPSA
232.3400
HBA / HBD
10 / 6
Rotatable bonds
9
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 13500.00000000 nM
1 activity record(s) imported
InChIKey
CJFWAOPRJDTSNT-UHFFFAOYSA-N
SMILES
CC(Cn1cnc2c(=S)[nH]c(N)nc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
Aliases
BDBM279792 (preferred) 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (source_name) BDBM279792 (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:BDBM279792 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279792 Open - 10.7270/Q2C53NVZ
PubChem CID89664426 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)OP(=O)(O)OP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012730/BDB012730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012730/BDB012730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012730/BDB012730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012730/BDB012730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012730/BDB012730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279792 EC50 13500 nM Low DOI: 10.7270/Q2C53NVZ 1