E3Docker 2.0

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Talazoparib

E3L045514

Internal ID: BDB045514

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB045514/BDB045514.sdf

Basic Properties

Compound ID

E3L045514

Internal ID

BDB045514

Molecular formula

C19H14F2N6O

Molecular weight

380.358000

Exact mass

380.119716

XLogP

2.6285

TPSA

88.4900

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

28 / 5

Activity summary

IC50 unknown 0.57000000 nM
24 activity record(s) imported

InChIKey

HWGQMRYQVZSGDQ-HZPDHXFCSA-N

SMILES

Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1

Aliases

BDBM50084621 (preferred) Talazoparib (source_name) BDBM50084621 (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:BDBM50084621	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50084621	Open	-	10.1021/acs.jmedchem.5b01498; 10.1016/j.ejmech.2019.01.024; 10.7270/Q2XK8KKJ; 10.1021/jm5018237; 10.1016/j.ejmech.2017.06.053; 10.1016/j.bmcl.2016.06.045; 10.1016/j.bmc.2020.115819; 10.7270/Q2Z03D7J; 10.7270/Q2X06C52; 10.7270/Q28D01JT; 10.1039/d3md00751k; 10.1016/j.ejmech.2023.115300; 10.1021/acs.jmedchem.3c01152; 10.7270/Q2TM7GRK; 10.7270/Q2Z3248B; 10.7270/Q20006RZ; 10.1021/acs.jmedchem.0c01346 PMID: 26652717; 30684797; 35051747; 25761096; 28692916; 27353531; 33120078; 34570508; 35442700; 27416328; 38516606; 36989813; 37843892; 38776379; 38477575; 38911148; 33264017
PubChem	CID135565082	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045514/BDB045514.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045514/BDB045514.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045514/BDB045514.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045514/BDB045514.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045514/BDB045514.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.7 nM	Very high	DOI: 10.7270/Q2TM7GRK PMID: 38776379	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.6 nM	Very high	DOI: 10.1039/d3md00751k PMID: 38516606	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	9 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.6 nM	Very high	DOI: 10.7270/Q2X06C52 PMID: 35442700	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.58 nM	Very high	DOI: 10.1016/j.bmcl.2016.06.045 PMID: 27353531	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.57 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.57 nM	Very high	DOI: 10.7270/Q28D01JT PMID: 27416328	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.57 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.57 nM	Very high	DOI: 10.7270/Q20006RZ PMID: 38911148	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	1.1 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.6 nM	Very high	DOI: 10.1021/jm5018237 PMID: 25761096	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	3.8 nM	Very high	DOI: 10.7270/Q2Z3248B PMID: 38477575	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.7 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01152 PMID: 37843892	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	7.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.06.053 PMID: 28692916	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	1 nM	Very high	DOI: 10.1016/j.bmc.2020.115819 PMID: 33120078	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	IC50	0.57 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	EC50	2.5 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	EC50	3.2 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01346 PMID: 33264017	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Kd	1.1 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Kd	2.9 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Kd	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Ki	0.58 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Ki	1.2 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50084621	Ki	1.2 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1