Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 4204   

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
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33118 (2-[[(5Z)-4-keto-5-p-anisylidene-2-thiazolin-2-yl]t...) Show SMILES CCOC(=O)CSC1=NC(=O)\C(S1)=C\c1ccc(OC)cc1 |t:7| Show InChI InChI=1S/C15H15NO4S2/c1-3-20-13(17)9-21-15-16-14(18)12(22-15)8-10-4-6-11(19-2)7-5-10/h4-8H,3,9H2,1-2H3/b12-8-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	2.06E+3	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM32275 ((4-Chloro-6-morpholin-4-yl-[1,3,5]triazin-2-yl)-py...) Show SMILES Clc1nc(NCc2cccnc2)nc(n1)N1CCOCC1 Show InChI InChI=1S/C13H15ClN6O/c14-11-17-12(16-9-10-2-1-3-15-8-10)19-13(18-11)20-4-6-21-7-5-20/h1-3,8H,4-7,9H2,(H,16,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	PCBioAssay	n/a	n/a	n/a	n/a	1.89E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM32266 (2,3-bis(2-furyl)-N-homoveratryl-quinoxaline-6-carb...) Show SMILES COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)cc1OC Show InChI InChI=1S/C27H23N3O5/c1-32-21-10-7-17(15-24(21)33-2)11-12-28-27(31)18-8-9-19-20(16-18)30-26(23-6-4-14-35-23)25(29-19)22-5-3-13-34-22/h3-10,13-16H,11-12H2,1-2H3,(H,28,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	2.58E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33096 (3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...) Show SMILES OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O Show InChI InChI=1S/C16H13N5O4S2/c22-7-3-6-17-10-8-12(13-14(20-25-19-13)15(10)21(23)24)27-16-18-9-4-1-2-5-11(9)26-16/h1-2,4-5,8,17,22H,3,6-7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.91E+3	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33081 (2-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...) Show SMILES CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O Show InChI InChI=1S/C16H13N5O4S2/c1-20(6-7-22)10-8-12(13-14(19-25-18-13)15(10)21(23)24)27-16-17-9-4-2-3-5-11(9)26-16/h2-5,8,22H,6-7H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	6.35E+3	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33097 (3-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...) Show SMILES CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O Show InChI InChI=1S/C18H15N5O5S2/c1-10(24)27-8-4-7-19-12-9-14(15-16(22-28-21-15)17(12)23(25)26)30-18-20-11-5-2-3-6-13(11)29-18/h2-3,5-6,9,19H,4,7-8H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	840	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM46302 (MLS000083668 | SMR000047693 | cid_666339) Show SMILES O=C1NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC23)C(=O)N1Cc1ccccc1 Show InChI InChI=1S/C26H25N5O4/c32-22-18-15-26(23(33)28-25(35)31(24(26)34)16-17-9-3-1-4-10-17)19-11-5-2-7-13-29(19)21(18)27-20-12-6-8-14-30(20)22/h1,3-4,6,8-10,12,14,19H,2,5,7,11,13,15-16H2,(H,28,33,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	2.25E+3	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33057 (6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...) Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12 Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33196 (MLS001013472 | N-[1,4-diketo-3-(o-anisidino)-2-nap...) Show SMILES COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O |c:10| Show InChI InChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-14-9-5-6-10-15(14)25-2)19(24)13-8-4-3-7-12(13)18(16)23/h3-10,21H,1-2H3,(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33200 (2-(2-furanyl)-4-quinolinecarboxylic acid [2-(dieth...) Show SMILES CCN(CC)C(=O)COC(=O)c1cc(nc2ccccc12)-c1ccco1 Show InChI InChI=1S/C20H20N2O4/c1-3-22(4-2)19(23)13-26-20(24)15-12-17(18-10-7-11-25-18)21-16-9-6-5-8-14(15)16/h5-12H,3-4,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	2.95E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33199 (3-benzyl-7-methyl-8-(5-methyl-2-furyl)xanthine | 3...) Show SMILES Cc1ccc(o1)-c1nc2n(Cc3ccccc3)c(=O)[nH]c(=O)c2n1C Show InChI InChI=1S/C18H16N4O3/c1-11-8-9-13(25-11)15-19-16-14(21(15)2)17(23)20-18(24)22(16)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,20,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	4.82E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM43203 (2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl...) Show SMILES Cc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1 |w:6.6| Show InChI InChI=1S/C22H18ClN5O2S/c1-15-7-12-19(30-15)13-24-25-20(29)14-31-22-27-26-21(16-8-10-17(23)11-9-16)28(22)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM33087 (2,3-bis(2-furanyl)-N-(phenylmethyl)-6-quinoxalinec...) Show SMILES O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1 Show InChI InChI=1S/C24H17N3O3/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	2.07E+4	n/a	n/a	n/a	n/a
NMMLSC Curated by PubChem BioAssay					Assay Description University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2S46QC1
					More data for this Ligand-Target Pair