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BDBM767572

E3L040863
Internal ID: BDB040863
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040863/BDB040863.sdf
Basic Properties
Compound ID
E3L040863
Internal ID
BDB040863
Molecular formula
C22H23F2N7O2
Molecular weight
455.469000
Exact mass
455.188129
XLogP
1.9044
TPSA
95.3900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
IXVYIQVZFUMBEX-LBPRGKRZSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)c(F)nn5[C@@H](C)C(=O)N4)CC2)c(F)n1
Aliases
BDBM767572 (preferred) (S)-6-fluoro-5-(4-((6-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-pyrazolo[1,5,4-de]quinoxaline-8-yl)methyl)piperazine-1-yl)-N-methylpicolinamide (source_name) BDBM767572 (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:BDBM767572 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767572 Open - 10.7270/Q22230J7
PubChem CID176874612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)c(F)nn5[C@@H](C)C(=O)N4)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040863/BDB040863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040863/BDB040863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040863/BDB040863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040863/BDB040863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040863/BDB040863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767572 IC50 2 nM Very high DOI: 10.7270/Q22230J7 1