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BDBM27708

E3L001124

Internal ID: BDB001124

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB001124/BDB001124.sdf

Basic Properties

Compound ID

E3L001124

Internal ID

BDB001124

Molecular formula

C22H21ClFN3O

Molecular weight

397.881000

Exact mass

397.135718

XLogP

4.4375

TPSA

48.9900

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 13.00000000 nM
6 activity record(s) imported

InChIKey

ACCULLWIBRVLMN-UHFFFAOYSA-N

SMILES

O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12

Aliases

BDBM27708 (preferred) 8-Chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-3,4-dihydroquinazolin-4-one (source_name) BDBM27708 (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:BDBM27708	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM27708	Open	-	10.1016/j.bmc.2005.09.061; 10.1021/jm0499256; 10.1016/j.bmcl.2007.07.091; 10.1021/jm800902t; 10.1021/jm100012m; 10.7270/Q2Z03D7J PMID: 16288880; 15293985; 17804225; 19125579; 20364863; 34570508
PubChem	CID135515514	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001124/BDB001124.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001124/BDB001124.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001124/BDB001124.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001124/BDB001124.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001124/BDB001124.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	13 nM	High	DOI: 10.1016/j.bmc.2005.09.061 PMID: 16288880	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	13 nM	High	DOI: 10.1016/j.bmcl.2007.07.091 PMID: 17804225	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	65 nM	High	DOI: 10.7270/Q2Z03D7J PMID: 34570508	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	13 nM	High	DOI: 10.1021/jm100012m PMID: 20364863	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	13 nM	High	DOI: 10.1021/jm800902t PMID: 19125579	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM27708	IC50	13 nM	High	DOI: 10.1021/jm0499256 PMID: 15293985	1