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BDBM279808

E3L012746
Internal ID: BDB012746
Activity data available Local docking-ready structure
Dock with Q99973
Structure
/e3_file/ligand_db/generated/BDB012746/BDB012746.sdf
Basic Properties
Compound ID
E3L012746
Internal ID
BDB012746
Molecular formula
C28H50N14O8P2
Molecular weight
772.746000
Exact mass
772.341128
XLogP
-0.5680
TPSA
320.3600
HBA / HBD
14 / 10
Rotatable bonds
25
Heavy atoms / rings
52 / 4
Activity summary
EC50 unknown 1840.00000000 nM
1 activity record(s) imported
InChIKey
SIAIRUNBQGPNPK-UHFFFAOYSA-N
SMILES
CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)NCCCNCCCCNCCCNP(=O)(O)COC(C)Cn1cnc2c(=O)[nH]c(N)nc21
Aliases
BDBM279808 (preferred) BDBM279808 (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:BDBM279808 medium
; target=Telomerase protein component 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM279808 Open - 10.7270/Q2C53NVZ
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)NCCCNCCCCNCCCNP(=O)(O)COC(C)Cn1cnc2c(=O)[nH]c(N)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012746/BDB012746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012746/BDB012746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012746/BDB012746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012746/BDB012746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012746/BDB012746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Telomerase protein component 1
Q99973
E3 ligase component
BindingDB:BDBM279808 EC50 1840 nM Low DOI: 10.7270/Q2C53NVZ 1