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Rucaparib

E3L056542

Internal ID: BDB056542

Activity data available Local docking-ready structure

Dock with P09874 Dock with Q92630

Structure

/e3_file/ligand_db/generated/BDB056542/BDB056542.sdf

Basic Properties

Compound ID

E3L056542

Internal ID

BDB056542

Molecular formula

C19H18FN3O

Molecular weight

323.371000

Exact mass

323.143390

XLogP

2.9793

TPSA

56.9200

HBA / HBD

2 / 3

Rotatable bonds

Heavy atoms / rings

24 / 4

Activity summary

IC50 unknown 0.70000000 nM
39 activity record(s) imported

InChIKey

HMABYWSNWIZPAG-UHFFFAOYSA-N

SMILES

CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1

Aliases

BDBM50446130 (preferred) Rucaparib (source_name) BDBM50446130 (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:BDBM50446130	medium ; target=Poly [ADP-ribose] polymerase 1
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50446130	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50446130	Open	-	10.7270/Q2FB5754; 10.1021/ml400292s; 10.1016/j.bmcl.2016.06.045; 10.1016/j.ejmech.2019.01.024; 10.1016/j.bmc.2020.115819; 10.7270/Q2XK8KKJ; 10.7270/Q2JS9VNS; 10.7270/Q28D01JT; 10.7270/Q2Z3248B; 10.1016/j.chembiol.2016.10.011; 10.1021/jm5018237; 10.1016/j.bmcl.2015.08.060; 10.1021/acs.jmedchem.5b01498; 10.1021/acs.jmedchem.6b00990; 10.7270/Q2XD15W7; 10.1016/j.bmcl.2018.02.008; 10.1021/acs.jmedchem.8b01709; 10.7270/Q2833X1W; 10.7270/Q27H1PMP; 10.7270/Q2Z03D7J; 10.7270/Q2X06C52; 10.7270/Q2Z60T8W; 10.1016/j.ejmech.2023.115300; 10.1021/acs.jmedchem.3c01152; 10.7270/Q2TM7GRK; 10.7270/Q20006RZ; 10.7270/Q2QC086X; 10.1021/acs.jmedchem.0c01346; 10.7270/Q2X92GJT PMID: 33650861; 24900770; 27353531; 30684797; 33120078; 35051747; 32717529; 27416328; 38477575; 27866910; 25761096; 26342868; 26652717; 28001384; 33901899; 29456106; 31042381; 33158576; 34656898; 34570508; 35442700; 36512711; 36989813; 37843892; 38776379; 38911148; 38838546; 33264017; 36876904
PubChem	CID9931954	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056542/BDB056542.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056542/BDB056542.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056542/BDB056542.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056542/BDB056542.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056542/BDB056542.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:BDBM50446130	IC50	>10000 nM	Low	DOI: 10.7270/Q2X92GJT PMID: 36876904	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	26 nM	High	DOI: 10.1016/j.bmcl.2018.02.008 PMID: 29456106	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.7270/Q2XD15W7 PMID: 33901899	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	>500 nM	Uncertain	DOI: 10.1021/jm5018237 PMID: 25761096	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.7270/Q2QC086X PMID: 38838546	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	3.1 nM	Very high	DOI: 10.1016/j.chembiol.2016.10.011 PMID: 27866910	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	301 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	2 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	4.7 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	24 nM	High	DOI: 10.7270/Q2Z60T8W PMID: 36512711	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	302 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.7270/Q2X06C52 PMID: 35442700	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.7 nM	Very high	DOI: 10.1016/j.bmc.2020.115819 PMID: 33120078	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.7270/Q2TM7GRK PMID: 38776379	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.7270/Q27H1PMP PMID: 34656898	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	3.2 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	2 source records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	4.7 nM	Very high	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	3.2 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	1.7 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	14 nM	High	DOI: 10.7270/Q2833X1W PMID: 33158576	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01152 PMID: 37843892	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	40 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8044 nM	Very high	DOI: 10.1016/j.bmcl.2015.08.060 PMID: 26342868	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	7 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	0.8 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01709 PMID: 31042381	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	IC50	2 nM	Very high	DOI: 10.7270/Q20006RZ PMID: 38911148	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	EC50	4.7 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	EC50	17 nM	High	DOI: 10.1021/acs.jmedchem.0c01346 PMID: 33264017	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Kd	3.2 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.7270/Q2Z3248B PMID: 38477575	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.1016/j.bmc.2020.115819 PMID: 33120078	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	2.9 nM	Very high	DOI: 10.7270/Q2FB5754 PMID: 33650861	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.7270/Q28D01JT PMID: 27416328	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.1021/ml400292s PMID: 24900770	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50446130	Ki	1.4 nM	Very high	DOI: 10.1016/j.bmcl.2016.06.045 PMID: 27353531	1