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BDBM124952

E3L005217

Internal ID: BDB005217

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB005217/BDB005217.sdf

Basic Properties

Compound ID

E3L005217

Internal ID

BDB005217

Molecular formula

C21H29N3O2

Molecular weight

355.482000

Exact mass

355.225977

XLogP

3.0994

TPSA

66.6400

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

26 / 4

Activity summary

IC50 unknown 162.00000000 nM
4 activity record(s) imported

InChIKey

OYGLTKXMFGWXJT-CQSZACIVSA-N

SMILES

C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1

Aliases

BDBM124952 (preferred) (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide (source_name) BDBM124952 (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:BDBM124952	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM124952	Open	-	10.1021/acsmedchemlett.8b00569; 10.7270/Q24F1PDC PMID: 30996792
PubChem	CID49873226	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005217/BDB005217.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005217/BDB005217.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005217/BDB005217.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005217/BDB005217.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005217/BDB005217.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM124952	IC50	162 nM	Moderate	DOI: 10.1021/acsmedchemlett.8b00569 PMID: 30996792	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM124952	Kd	1760 nM	Low	DOI: 10.1021/acsmedchemlett.8b00569 PMID: 30996792	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM124952	Kd	1320 nM	Low	DOI: 10.1021/acsmedchemlett.8b00569 PMID: 30996792	1
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM124952	Kd	780 nM	Moderate	DOI: 10.7270/Q24F1PDC	1