E3Docker 2.0

Simmiparib

E3L008349

Internal ID: BDB008349

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB008349/BDB008349.sdf

Basic Properties

Compound ID

E3L008349

Internal ID

BDB008349

Molecular formula

C23H18F4N6O2

Molecular weight

486.429000

Exact mass

486.142737

XLogP

3.4803

TPSA

96.7700

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 unknown 0.20000000 nM
10 activity record(s) imported

InChIKey

QNQFPYADHVFRKQ-UHFFFAOYSA-N

SMILES

CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21

Aliases

BDBM206061 (preferred) Simmiparib (source_name) BDBM206061 (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:BDBM206061	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM206061	Open	-	10.7270/Q2610Z5N; 10.1016/j.ejmech.2019.01.024; 10.7270/Q2JS9VNS; 10.1039/d3md00751k; 10.7270/Q2445S6B PMID: 30684797; 32717529; 38516606; 37567056
PubChem	CID72736758	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008349/BDB008349.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008349/BDB008349.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008349/BDB008349.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008349/BDB008349.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008349/BDB008349.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	0.74 nM	Very high	DOI: 10.7270/Q2610Z5N	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	0.2 nM	Very high	DOI: 10.1039/d3md00751k PMID: 38516606	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	<20 nM	High	DOI: 10.7270/Q2610Z5N	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	1.8 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	0.74 nM	Very high	DOI: 10.1016/j.ejmech.2019.01.024 PMID: 30684797	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	17 nM	High	DOI: 10.7270/Q2610Z5N	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	4 nM	Very high	DOI: 10.7270/Q2445S6B PMID: 37567056	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	0.74 nM	Very high	DOI: 10.7270/Q2JS9VNS PMID: 32717529	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	1.8 nM	Very high	DOI: 10.7270/Q2445S6B PMID: 37567056	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM206061	IC50	10 nM	Very high	DOI: 10.7270/Q2610Z5N	1