E3Docker 2.0

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PJ-34

E3L001004

Internal ID: BDB001004

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001004/BDB001004.sdf

Basic Properties

Compound ID

E3L001004

Internal ID

BDB001004

Molecular formula

C17H17N3O2

Molecular weight

295.342000

Exact mass

295.132077

XLogP

2.1814

TPSA

65.2000

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 unknown 9.10000000 nM
17 activity record(s) imported

InChIKey

UYJZZVDLGDDTCL-UHFFFAOYSA-N

SMILES

CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1

Aliases

BDBM27497 (preferred) PJ-34 (source_name) BDBM27497 (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:BDBM27497	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27497	Open	-	10.1124/mol.108.048751; 10.1016/j.bmcl.2008.07.091; 10.1016/j.bmcl.2005.06.094; 10.1021/jm800902t; 10.1021/jm900052j; 10.1021/jm100012m; 10.1021/acs.jmedchem.6b00990; 10.1016/j.ejmech.2012.02.001; 10.1016/j.bmc.2014.01.019; 10.1021/acsmedchemlett.9b00654; 10.7270/Q2JS9VNS; 10.1021/ml400292s PMID: 18809672; 18713665; 16098744; 19125579; 19354255; 20364863; 28001384; 22365563; 24503274; 32435397; 32717529; 24900770
PubChem	CID4858	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001004/BDB001004.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001004/BDB001004.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001004/BDB001004.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001004/BDB001004.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001004/BDB001004.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	20 nM	High	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	110 nM	Moderate	DOI: 10.1016/j.bmcl.2005.06.094 PMID: 16098744	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	20 nM	High	DOI: 10.1016/j.bmcl.2008.07.091 PMID: 18713665	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	19 nM	High	DOI: 10.1124/mol.108.048751 PMID: 18809672	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	61 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	479 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	9.1 nM	Very high	DOI: 10.1021/acsmedchemlett.9b00654 PMID: 32435397	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	170 nM	Moderate	DOI: 10.1016/j.bmc.2014.01.019 PMID: 24503274	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	481 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	110 nM	Moderate	DOI: 10.1021/jm800902t PMID: 19125579	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	110 nM	Moderate	DOI: 10.1021/jm900052j PMID: 19354255	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	110 nM	Moderate	DOI: 10.1016/j.ejmech.2012.02.001 PMID: 22365563	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	11 nM	High	DOI: 10.1021/acs.jmedchem.6b00990 PMID: 28001384	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	IC50	20 nM	High	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	EC50	20 nM	High	DOI: 10.1021/ml400292s PMID: 24900770	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27497	Kd	110 nM	Moderate	DOI: 10.1021/jm900052j PMID: 19354255	1