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BDBM139638

E3L006060
Internal ID: BDB006060
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006060/BDB006060.sdf
Basic Properties
Compound ID
E3L006060
Internal ID
BDB006060
Molecular formula
C18H14F3N5O
Molecular weight
373.338000
Exact mass
373.115045
XLogP
3.1872
TPSA
82.1700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
YEYMMWGQIVDEJH-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CNCc1cccc(C(F)(F)F)c1)N2
Aliases
BDBM139638 (preferred) 11-[[[3-(Trifluoromethyl)phenyl]methylamino]methyl]-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one (source_name) BDBM139638 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM139638 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139638 Open - 10.7270/Q21J98GF
PubChem CID135921297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C(CNCc1cccc(C(F)(F)F)c1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006060/BDB006060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006060/BDB006060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006060/BDB006060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006060/BDB006060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006060/BDB006060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139638 IC50 21 nM High DOI: 10.7270/Q21J98GF 1