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BDBM167424

E3L007305
Internal ID: BDB007305
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007305/BDB007305.sdf
Basic Properties
Compound ID
E3L007305
Internal ID
BDB007305
Molecular formula
C20H28N4O2
Molecular weight
356.470000
Exact mass
356.221226
XLogP
2.6457
TPSA
84.1200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
HTUDQMHOVIPNPF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]n(C3CCN(CC4CCCCC4)CC3)c(=O)c12
Aliases
BDBM167424 (preferred) 2-[1-(cyclohexylmethyl)piperidin-4-yl]-3-oxo-1H-indazole-4-carboxamide (source_name) BDBM167424 (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:BDBM167424 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167424 Open - 10.7270/Q2WM1C52
PubChem CID71240140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]n(C3CCN(CC4CCCCC4)CC3)c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007305/BDB007305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007305/BDB007305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007305/BDB007305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007305/BDB007305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007305/BDB007305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167424 IC50 95 nM High DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167424 Kd 60 nM High DOI: 10.7270/Q2WM1C52 1