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BDBM767565

E3L040856
Internal ID: BDB040856
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040856/BDB040856.sdf
Basic Properties
Compound ID
E3L040856
Internal ID
BDB040856
Molecular formula
C23H24F2N6O2
Molecular weight
454.481000
Exact mass
454.192880
XLogP
2.5571
TPSA
96.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
NQLKZEKCIROGCB-UHFFFAOYSA-N
SMILES
Cc1cc2cc(CN3CCN(c4ccc(C(N)=O)nc4F)CC3)c(F)c3c2n1C(C)C(=O)N3
Aliases
BDBM767565 (preferred) 6-fluoro-5-(4-((9-fluoro-3,5-dimethyl-2-oxo-2,3-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-8-yl)methyl)piperazine-1-yl)-N-methylpyridine formamide (source_name) BDBM767565 (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:BDBM767565 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767565 Open - 10.7270/Q22230J7
PubChem CID177821788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(CN3CCN(c4ccc(C(N)=O)nc4F)CC3)c(F)c3c2n1C(C)C(=O)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040856/BDB040856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040856/BDB040856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040856/BDB040856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040856/BDB040856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040856/BDB040856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767565 IC50 2 nM Very high DOI: 10.7270/Q22230J7 1