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BDBM167413

E3L007294
Internal ID: BDB007294
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007294/BDB007294.sdf
Basic Properties
Compound ID
E3L007294
Internal ID
BDB007294
Molecular formula
C20H26F2N4O2
Molecular weight
392.450000
Exact mass
392.202383
XLogP
2.6537
TPSA
73.2600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd < 10.00000000 nM
2 activity record(s) imported
InChIKey
IMXAAXJRLKLQGB-UHFFFAOYSA-N
SMILES
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCC(F)(F)CC2)CC1
Aliases
BDBM167413 (preferred) 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-1-methyl-3-oxoindazole-4-carboxamide (source_name) BDBM167413 (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:BDBM167413 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167413 Open - 10.7270/Q2WM1C52
PubChem CID71239730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCC(F)(F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007294/BDB007294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007294/BDB007294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007294/BDB007294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007294/BDB007294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007294/BDB007294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167413 IC50 100 nM High DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167413 Kd <10 nM Very high DOI: 10.7270/Q2WM1C52 1