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BDBM279804

E3L012742
Internal ID: BDB012742
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012742/BDB012742.sdf
Basic Properties
Compound ID
E3L012742
Internal ID
BDB012742
Molecular formula
C20H30N5O11P
Molecular weight
547.458000
Exact mass
547.167943
XLogP
2.4966
TPSA
205.4100
HBA / HBD
14 / 2
Rotatable bonds
14
Heavy atoms / rings
37 / 2
Activity summary
EC50 unknown 10850.00000000 nM
1 activity record(s) imported
InChIKey
UIRRNQBNTZJDSC-UHFFFAOYSA-N
SMILES
C=C(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)Cn1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279804 (preferred) [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (source_name) BDBM279804 (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:BDBM279804 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279804 Open - 10.7270/Q2C53NVZ
PubChem CID136635851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)Cn1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012742/BDB012742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012742/BDB012742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012742/BDB012742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012742/BDB012742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012742/BDB012742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279804 EC50 10850 nM Low DOI: 10.7270/Q2C53NVZ 1