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BDBM167425

E3L007306
Internal ID: BDB007306
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007306/BDB007306.sdf
Basic Properties
Compound ID
E3L007306
Internal ID
BDB007306
Molecular formula
C21H30N4O2
Molecular weight
370.497000
Exact mass
370.236876
XLogP
2.6561
TPSA
73.2600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
HHODORPGMSMXQA-UHFFFAOYSA-N
SMILES
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CCCCC2)CC1
Aliases
BDBM167425 (preferred) 2-[1-(Cyclohexylmethyl)piperidin-4-yl]-1-methyl-3-oxoindazole-4-carboxamide (source_name) BDBM167425 (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:BDBM167425 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167425 Open - 10.7270/Q2WM1C52
PubChem CID71239633 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(CC2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007306/BDB007306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007306/BDB007306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007306/BDB007306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007306/BDB007306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007306/BDB007306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167425 IC50 190 nM Moderate DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167425 Kd 22 nM High DOI: 10.7270/Q2WM1C52 1