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BDBM279799

E3L012737
Internal ID: BDB012737
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012737/BDB012737.sdf
Basic Properties
Compound ID
E3L012737
Internal ID
BDB012737
Molecular formula
C9H16N5O11P3
Molecular weight
463.173000
Exact mass
463.005916
XLogP
-0.3514
TPSA
249.4100
HBA / HBD
10 / 6
Rotatable bonds
9
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
NKFNHZXNCGRVDQ-UHFFFAOYSA-N
SMILES
CC(COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)n1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279799 (preferred) 2-(2-amino-6-oxo-1H-purin-9-yl)propoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid (source_name) BDBM279799 (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:BDBM279799 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279799 Open - 10.7270/Q2C53NVZ
PubChem CID136238596 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)n1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012737/BDB012737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012737/BDB012737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012737/BDB012737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012737/BDB012737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012737/BDB012737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279799 EC50 3100 nM Low DOI: 10.7270/Q2C53NVZ 1