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BDBM628440

E3L031374

Internal ID: BDB031374

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB031374/BDB031374.sdf

Basic Properties

Compound ID

E3L031374

Internal ID

BDB031374

Molecular formula

C23H23F2N5O3

Molecular weight

455.465000

Exact mass

455.176896

XLogP

1.8180

TPSA

90.5600

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 5.80000000 nM
10 activity record(s) imported

InChIKey

HREIUYKHSFUJTP-UHFFFAOYSA-N

SMILES

CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)c(F)n1

Aliases

BDBM628440 (preferred) 6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM628440 (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:BDBM628440	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM628440	Open	-	10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem	CID169266039	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3F)CCO5)CC2)c(F)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB031374/BDB031374.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB031374/BDB031374.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB031374/BDB031374.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB031374/BDB031374.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB031374/BDB031374.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	13 nM	High	DOI: 10.7270/Q2251PB3	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	5.8 nM	Very high	DOI: 10.7270/Q2K93CPN	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	64 nM	High	DOI: 10.7270/Q2K93CPN	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	5.8 nM	Very high	DOI: 10.7270/Q2251PB3	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	7.6 nM	Very high	DOI: 10.7270/Q2K93CPN	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	64 nM	High	DOI: 10.7270/Q2251PB3	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	13 nM	High	DOI: 10.7270/Q2K93CPN	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	55 nM	High	DOI: 10.7270/Q2K93CPN	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	55 nM	High	DOI: 10.7270/Q2251PB3	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM628440	IC50	7.6 nM	Very high	DOI: 10.7270/Q2251PB3	1