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Niraparib

E3L052288

Internal ID: BDB052288

Activity data available Local docking-ready structure

Dock with P09874 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB052288/BDB052288.sdf

Basic Properties

Compound ID

E3L052288

Internal ID

BDB052288

Molecular formula

C19H20N4O

Molecular weight

320.396000

Exact mass

320.163711

XLogP

2.5914

TPSA

72.9400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

24 / 4

Activity summary

Kd unknown 0.50000000 nM
26 activity record(s) imported

InChIKey

PCHKPVIQAHNQLW-CQSZACIVSA-N

SMILES

NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12

Aliases

BDBM50316226 (preferred) Niraparib (source_name) BDBM50316226 (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:BDBM50316226	medium ; target=Poly [ADP-ribose] polymerase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50316226	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50316226	Open	-	10.1016/j.ejmech.2019.01.024; 10.1016/j.chembiol.2016.10.011; 10.1021/jm5018237; 10.1021/acs.jmedchem.5b01498; 10.1021/jm901188v; 10.1021/acs.jmedchem.6b00990; 10.1016/j.bmcl.2013.06.055; 10.1016/j.bmcl.2013.12.048; 10.1016/j.bmc.2013.12.031; 10.1016/j.bmcl.2016.06.045; 10.7270/Q2XK8KKJ; 10.7270/Q2Z03D7J; 10.1016/j.ejmech.2023.115300; 10.1021/acs.jmedchem.3c01152; 10.7270/Q2KW5MNQ; 10.7270/Q2Z3248B; 10.7270/Q2QC086X; 10.7270/Q2X92GJT PMID: 30684797; 27866910; 25761096; 26652717; 19873981; 28001384; 23850199; 24388690; 24398383; 27353531; 35051747; 34570508; 36989813; 37843892; 38134746; 38477575; 38838546; 36876904
PubChem	CID24958200	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052288/BDB052288.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052288/BDB052288.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052288/BDB052288.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052288/BDB052288.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052288/BDB052288.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50316226	IC50	>10000 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.8 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01152 PMID: 37843892	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	132 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	2 source records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	17 nM	High	DOI: 10.7270/Q2QC086X PMID: 38838546	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	35 nM	High	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	17 nM	High	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	2 nM	Very high	DOI: 10.1021/jm5018237 PMID: 25761096	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.8 nM	Very high	DOI: 10.7270/Q2Z3248B PMID: 38477575	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	12 nM	High	DOI: 10.1016/j.chembiol.2016.10.011 PMID: 27866910	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	16 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	8.1 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.8 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	30 nM	High	DOI: 10.1016/j.bmcl.2013.12.048 PMID: 24388690	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	4.7 nM	Very high	DOI: 10.7270/Q2KW5MNQ PMID: 38134746	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.2 nM	Very high	DOI: 10.1021/jm901188v PMID: 19873981	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	35 nM	High	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.8 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	17 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	32 nM	High	DOI: 10.1016/j.bmc.2013.12.031 PMID: 24398383	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	IC50	3.8 nM	Very high	DOI: 10.1016/j.bmcl.2016.06.045 PMID: 27353531	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	EC50	31000 nM	Low	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	EC50	200 nM	Moderate	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	Kd	0.5 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	Kd	1 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50316226	Ki	3.2 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1