E3Docker 2.0

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Veliparib

E3L008504

Internal ID: BDB008504

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB008504/BDB008504.sdf

Basic Properties

Compound ID

E3L008504

Internal ID

BDB008504

Molecular formula

C13H16N4O

Molecular weight

244.298000

Exact mass

244.132411

XLogP

1.2604

TPSA

83.8000

HBA / HBD

3 / 3

Rotatable bonds

Heavy atoms / rings

18 / 3

Activity summary

IC50 unknown 0.06100000 nM
11 activity record(s) imported

InChIKey

JNAHVYVRKWKWKQ-CYBMUJFWSA-N

SMILES

C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1

Aliases

BDBM209932 (preferred) Veliparib (source_name) BDBM209932 (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:BDBM209932	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM209932	Open	-	10.7270/Q2FB5754; 10.7270/Q2XK8KKJ; 10.7270/Q2K35ZZZ; 10.1016/j.chembiol.2016.10.011; 10.7270/Q2Z03D7J; 10.1016/j.ejmech.2023.115300; 10.7270/Q21N85RF; 10.7270/Q20006RZ; 10.7270/Q2MK6JJ4 PMID: 33650861; 35051747; 37197461; 27866910; 34570508; 36989813; 38678823; 38911148; 38776806
PubChem	CID11960529	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008504/BDB008504.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008504/BDB008504.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008504/BDB008504.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008504/BDB008504.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008504/BDB008504.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	10 nM	Very high	DOI: 10.1016/j.chembiol.2016.10.011 PMID: 27866910	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	4.7 nM	Very high	DOI: 10.7270/Q20006RZ PMID: 38911148	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	3.3 nM	Very high	DOI: 10.7270/Q2K35ZZZ PMID: 37197461	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	13 nM	High	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	16 nM	High	DOI: 10.7270/Q21N85RF PMID: 38678823	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	0.061 nM	Very high	DOI: 10.1016/j.ejmech.2023.115300 PMID: 36989813	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	IC50	1.5 nM	Very high	DOI: 10.7270/Q2MK6JJ4 PMID: 38776806	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	Kd	2.9 nM	Very high	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	Ki	5.2 nM	Very high	DOI: 10.7270/Q2K35ZZZ PMID: 37197461	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	Ki	5.2 nM	Very high	DOI: 10.7270/Q2FB5754 PMID: 33650861	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM209932	Ki	3.3 nM	Very high	DOI: 10.7270/Q2XK8KKJ PMID: 35051747	1