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BDBM279805

E3L012743
Internal ID: BDB012743
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012743/BDB012743.sdf
Basic Properties
Compound ID
E3L012743
Internal ID
BDB012743
Molecular formula
C17H31N8O4P
Molecular weight
442.461000
Exact mass
442.220588
XLogP
-0.2743
TPSA
186.2000
HBA / HBD
8 / 6
Rotatable bonds
15
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 6700.00000000 nM
1 activity record(s) imported
InChIKey
STNWBTZRGXHTQW-UHFFFAOYSA-N
SMILES
C=C(COCP(=O)(O)NCCCNCCCCN)Cn1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279805 (preferred) N-[3-(4-aminobutylamino)propyl]-[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl]phosphonamidic acid (source_name) BDBM279805 (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:BDBM279805 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279805 Open - 10.7270/Q2C53NVZ
PubChem CID136238600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(COCP(=O)(O)NCCCNCCCCN)Cn1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012743/BDB012743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012743/BDB012743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012743/BDB012743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012743/BDB012743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012743/BDB012743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279805 EC50 6700 nM Low DOI: 10.7270/Q2C53NVZ 1