< Back to small molecule database

BDBM167427

E3L007308
Internal ID: BDB007308
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007308/BDB007308.sdf
Basic Properties
Compound ID
E3L007308
Internal ID
BDB007308
Molecular formula
C21H28N4O2
Molecular weight
368.481000
Exact mass
368.221226
XLogP
2.4321
TPSA
73.2600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
SBDYFIHZQFQZCK-UHFFFAOYSA-N
SMILES
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CC=CCC2)CC1
Aliases
BDBM167427 (preferred) 2-[1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1-methyl-3-oxoindazole-4-carboxamide (source_name) BDBM167427 (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:BDBM167427 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167427 Open - 10.7270/Q2WM1C52
PubChem CID71239784 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(CC2CC=CCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007308/BDB007308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007308/BDB007308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007308/BDB007308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007308/BDB007308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007308/BDB007308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167427 IC50 44 nM High DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167427 Kd 11 nM High DOI: 10.7270/Q2WM1C52 1