Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50042862   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27135 (2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...) Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r| Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432331 (CHEMBL2347906) Show SMILES CCCN1CCC(CC1)c1nc2c(cncc2[nH]1)C(N)=O Show InChI InChI=1S/C15H21N5O/c1-2-5-20-6-3-10(4-7-20)15-18-12-9-17-8-11(14(16)21)13(12)19-15/h8-10H,2-7H2,1H3,(H2,16,21)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	528	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432332 (CHEMBL2347902) Show SMILES NC(=O)c1cncc2[nH]c(nc12)C1CCCNC1 Show InChI InChI=1S/C12H15N5O/c13-11(18)8-5-15-6-9-10(8)17-12(16-9)7-2-1-3-14-4-7/h5-7,14H,1-4H2,(H2,13,18)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	636	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432329 (CHEMBL2347909) Show SMILES CC(C)N1CCCC(C1)c1nc2c(cncc2[nH]1)C(N)=O Show InChI InChI=1S/C15H21N5O/c1-9(2)20-5-3-4-10(8-20)15-18-12-7-17-6-11(14(16)21)13(12)19-15/h6-7,9-10H,3-5,8H2,1-2H3,(H2,16,21)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	651	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432333 (CHEMBL2347901) Show SMILES NC(=O)c1cncc2[nH]c(nc12)C1CCNCC1 Show InChI InChI=1S/C12H15N5O/c13-11(18)8-5-15-6-9-10(8)17-12(16-9)7-1-3-14-4-2-7/h5-7,14H,1-4H2,(H2,13,18)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	825	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432328 (CHEMBL2347910) Show SMILES CCCN1CCCC(C1)c1nc2c(cncc2[nH]1)C(N)=O Show InChI InChI=1S/C15H21N5O/c1-2-5-20-6-3-4-10(9-20)15-18-12-8-17-7-11(14(16)21)13(12)19-15/h7-8,10H,2-6,9H2,1H3,(H2,16,21)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	938	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50432330 (CHEMBL2347907) Show SMILES CN1CCC(CC1)c1nc2c(cncc2[nH]1)C(N)=O Show InChI InChI=1S/C13H17N5O/c1-18-4-2-8(3-5-18)13-16-10-7-15-6-9(12(14)19)11(10)17-13/h6-8H,2-5H2,1H3,(H2,14,19)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27506 (3-AB | 3-aminobenzamide | CHEMBL81977) Show SMILES NC(=O)c1cccc(N)c1 Show InChI InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27507 (3-Pyridinecarboxamide | CHEMBL1140 | NAM | niacina...) Show SMILES NC(=O)c1cccnc1 Show InChI InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 23: 1993-6 (2013) Article DOI: 10.1016/j.bmcl.2013.02.032 BindingDB Entry DOI: 10.7270/Q2736S9N
					More data for this Ligand-Target Pair