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BDBM787023

E3L042792
Internal ID: BDB042792
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042792/BDB042792.sdf
Basic Properties
Compound ID
E3L042792
Internal ID
BDB042792
Molecular formula
C22H20F4N4O
Molecular weight
432.421000
Exact mass
432.157324
XLogP
4.0717
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
ZWOPNJGGEJQUOZ-XLIONFOSSA-N
SMILES
CN1CCC([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2c2c(F)cc(F)cc2F)CC1
Aliases
BDBM787023 (preferred) (11S,12R)-7-fluoro-12-(1-methylpiperidin-4-yl)-11-(2,4,6-trifluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787023 (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:BDBM787023 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787023 Open - 10.7270/Q28K7FWN
PubChem CID170450090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2c2c(F)cc(F)cc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042792/BDB042792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042792/BDB042792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042792/BDB042792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042792/BDB042792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042792/BDB042792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787023 IC50 98 nM High DOI: 10.7270/Q28K7FWN 1