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BDBM756631

E3L039626
Internal ID: BDB039626
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039626/BDB039626.sdf
Basic Properties
Compound ID
E3L039626
Internal ID
BDB039626
Molecular formula
C25H25F2N7O2
Molecular weight
493.518000
Exact mass
493.203779
XLogP
2.3718
TPSA
98.6300
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 0.48000000 nM
1 activity record(s) imported
InChIKey
VKONWDRHMRHORV-UHFFFAOYSA-N
SMILES
Cc1cnn2c1c(=O)[nH]c1c(F)c(CN3CCN(c4ccc(C(=O)NC5CC5)nc4F)CC3)ccc12
Aliases
BDBM756631 (preferred) N-cyclopropyl-6-fluoro-5-[4-[(6-fluoro-3-methyl-4-oxo-5H-pyrazolo[1,5-a]quinoxalin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756631 (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:BDBM756631 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756631 Open - 10.7270/Q2X3536V
PubChem CID169266007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn2c1c(=O)[nH]c1c(F)c(CN3CCN(c4ccc(C(=O)NC5CC5)nc4F)CC3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039626/BDB039626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039626/BDB039626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039626/BDB039626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039626/BDB039626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039626/BDB039626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756631 IC50 0.48 nM Very high DOI: 10.7270/Q2X3536V 1