BDBM50499821 CHEMBL3740104

SMILES: O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1

InChI Key: InChIKey=ZDDPBFWHZOJFHF-UHFFFAOYSA-N

Data: 7 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50499821   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tankyrase 1/2 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	222	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of TNSK1/2-activated Wnt pathway in human DLD-1 TOPFlash/EF1a Renilla reporter cells after 24 hrs by Steady-Glo Luciferase assay				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by s...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 6 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of full length human PARP6 expressed in a Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidi...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	123	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PARP in multi-drug resistant human MCF7 cells assessed as induction of centrosome declustering after 48 hrs by DAPI-staining based imag...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PARP in human MDA-MB-468 cells assessed as induction of centrosome declustering after 48 hrs by DAPI-staining based image analysis				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human TNKS2 (667 to 1166 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by st...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 2 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50499821 (CHEMBL3740104) Show SMILES O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 Show InChI InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	<18	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of PARP in human HeLa cells assessed as induction of centrosome declustering after 48 hrs by DAPI-staining based image analysis				Bioorg Med Chem Lett 25: 5743-7 (2015) Article DOI: 10.1016/j.bmcl.2015.10.079 BindingDB Entry DOI: 10.7270/Q2WH2T0J
					More data for this Ligand-Target Pair