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Veliparib

E3L000969

Internal ID: BDB000969

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB000969/BDB000969.sdf

Basic Properties

Compound ID

E3L000969

Internal ID

BDB000969

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 1.00000000 nM
28 activity record(s) imported

InChIKey

JNAHVYVRKWKWKQ-CYBMUJFWSA-N

SMILES

C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1

Aliases

BDBM27135 (preferred) Veliparib (source_name) BDBM27135 (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:BDBM27135	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27135	Open	-	10.1021/jm801171j; 10.1021/jm900697r; 10.1021/jm5002502; 10.1016/j.bmc.2015.05.051; 10.1021/acs.jmedchem.5b01498; 10.1021/acs.jmedchem.6b00990; 10.1016/j.ejmech.2017.03.013; 10.1016/j.bmcl.2013.02.032; 10.1016/j.bmcl.2013.06.055; 10.1016/j.bmcl.2013.12.048; 10.1016/j.bmc.2013.12.031; 10.1016/j.ejmech.2018.01.018; 10.1021/acs.jmedchem.8b01709; 10.1016/j.bmcl.2016.06.045; 10.1016/j.bmc.2016.08.016; 10.1021/acs.jmedchem.5b00680; 10.1021/acs.jmedchem.0c01346 PMID: 19143569; 19888760; 24922587; 26088338; 26652717; 28001384; 28340412; 23481647; 23850199; 24388690; 24398383; 29335205; 31042381; 27353531; 27561983; 26222319; 33264017
PubChem	CID11960529	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000969/BDB000969.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000969/BDB000969.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000969/BDB000969.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000969/BDB000969.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000969/BDB000969.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	1.5 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01709 PMID: 31042381	2 source records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	5 nM	Very high	DOI: 10.1016/j.bmc.2015.05.051 PMID: 26088338	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	4.7 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	35 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	1.1 nM	Very high	DOI: 10.1016/j.bmc.2016.08.016 PMID: 27561983	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	5.2 nM	Very high	DOI: 10.1016/j.bmc.2013.12.031 PMID: 24398383	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	6 nM	Very high	DOI: 10.1021/jm5002502 PMID: 24922587	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	5.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.03.013 PMID: 28340412	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	133500 nM	Low	DOI: 10.1016/j.bmcl.2016.06.045 PMID: 27353531	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	355 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	1 nM	Very high	DOI: 10.1016/j.bmcl.2016.06.045 PMID: 27353531	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	354 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	2 source records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	3.3 nM	Very high	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	132 nM	Moderate	DOI: 10.1016/j.ejmech.2017.03.013 PMID: 28340412	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	55 nM	High	DOI: 10.1016/j.ejmech.2018.01.018 PMID: 29335205	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	19 nM	High	DOI: 10.1016/j.bmcl.2013.02.032 PMID: 23481647	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2013.12.048 PMID: 24388690	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	16 nM	High	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	IC50	5 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01709 PMID: 31042381	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	EC50	400 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01346 PMID: 33264017	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	EC50	5.9 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01498 PMID: 26652717	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	EC50	3000 nM	Low	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	EC50	160000 nM	Low	DOI: 10.1016/j.bmcl.2013.06.055 PMID: 23850199	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	Kd	1.7 nM	Very high	DOI: 10.1021/acs.jmedchem.5b00680 PMID: 26222319	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	Ki	5 nM	Very high	DOI: 10.1021/jm900697r PMID: 19888760	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27135	Ki	5 nM	Very high	DOI: 10.1021/jm801171j PMID: 19143569	1