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BDBM279806

E3L012744
Internal ID: BDB012744
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012744/BDB012744.sdf
Basic Properties
Compound ID
E3L012744
Internal ID
BDB012744
Molecular formula
C16H31N8O4P
Molecular weight
430.450000
Exact mass
430.220588
XLogP
-0.4420
TPSA
186.2000
HBA / HBD
8 / 6
Rotatable bonds
14
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
UZORIROQVWQHPD-UHFFFAOYSA-N
SMILES
CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)NCCCNCCCCN
Aliases
BDBM279806 (preferred) N-[3-(4-aminobutylamino)propyl]-[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yloxymethyl]phosphonamidic acid (source_name) BDBM279806 (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:BDBM279806 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279806 Open - 10.7270/Q2C53NVZ
PubChem CID136238601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)NCCCNCCCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012744/BDB012744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012744/BDB012744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012744/BDB012744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012744/BDB012744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012744/BDB012744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component 		BindingDB:BDBM279806 EC50 5000 nM Low DOI: 10.7270/Q2C53NVZ 1