Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50011127   

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))	BDBM50545151 (CHEMBL4642383) Show SMILES Nc1ccc(F)cc1NC(=O)C1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C28H25F2N5O3/c29-18-6-8-23(31)25(15-18)32-26(36)17-9-11-35(12-10-17)28(38)21-13-16(5-7-22(21)30)14-24-19-3-1-2-4-20(19)27(37)34-33-24/h1-8,13,15,17H,9-12,14,31H2,(H,32,36)(H,34,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127036 BindingDB Entry DOI: 10.7270/Q28G8Q9P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50545150 (CHEMBL4639985) Show SMILES Nc1ccccc1NC(=O)C1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C28H26FN5O3/c29-22-10-9-17(16-25-19-5-1-2-6-20(19)27(36)33-32-25)15-21(22)28(37)34-13-11-18(12-14-34)26(35)31-24-8-4-3-7-23(24)30/h1-10,15,18H,11-14,16,30H2,(H,31,35)(H,33,36)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127036 BindingDB Entry DOI: 10.7270/Q28G8Q9P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50545152 (CHEMBL4637848) Show SMILES Nc1cc(F)ccc1NC(=O)C1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C28H25F2N5O3/c29-18-6-8-24(23(31)15-18)32-26(36)17-9-11-35(12-10-17)28(38)21-13-16(5-7-22(21)30)14-25-19-3-1-2-4-20(19)27(37)34-33-25/h1-8,13,15,17H,9-12,14,31H2,(H,32,36)(H,34,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127036 BindingDB Entry DOI: 10.7270/Q28G8Q9P
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127036 BindingDB Entry DOI: 10.7270/Q28G8Q9P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50545149 (CHEMBL4636062) Show SMILES Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F Show InChI InChI=1S/C28H28FN5O3/c29-22-14-13-18(17-25-19-8-3-4-9-20(19)28(37)34-33-25)16-21(22)27(36)31-15-7-1-2-12-26(35)32-24-11-6-5-10-23(24)30/h3-6,8-11,13-14,16H,1-2,7,12,15,17,30H2,(H,31,36)(H,32,35)(H,34,37)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Hefei University of Technology Curated by ChEMBL					Assay Description Inhibition of PARP1 (unknown origin)				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127036 BindingDB Entry DOI: 10.7270/Q28G8Q9P
					More data for this Ligand-Target Pair