Compile Data Set for Download or QSAR

Found 4 hits of kd data for polymerid = 5272   

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
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207992 (ML349) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.10E+3	240	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207993 (ML349-FL) Show SMILES OC(=O)c1ccc(cc1C1C2C=CC(=O)C=C2Oc2cc(O)ccc12)C(=O)NCCOCCOCCOCCn1cc(COc2ccc(cc2)N2CCN(CC2)C(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)nn1 |c:12,16| Show InChI InChI=1S/C54H52N6O13S2/c61-38-8-13-42-46(29-38)73-47-30-39(62)9-14-43(47)50(42)45-27-34(5-12-41(45)54(65)66)52(63)55-15-21-69-23-25-71-26-24-70-22-20-60-31-36(56-57-60)32-72-40-10-6-37(7-11-40)58-16-18-59(19-17-58)53(64)48-28-35-33-75(67,68)49-4-2-1-3-44(49)51(35)74-48/h1-14,27-31,42,50,62H,15-26,32-33H2,(H,55,63)(H,65,66)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.02E+3	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207994 (ML349-sulfoxide) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)c3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O3S2/c1-28-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-30(27)21-5-3-2-4-19(21)22(16)29-20/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	5.20E+3	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair
Acyl-protein thioesterase 2 (Homo sapiens (Human))	BDBM207995 (ML349-thioether) Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CSc3ccccc3-c2s1 Show InChI InChI=1S/C23H22N2O2S2/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)21-14-16-15-28-20-5-3-2-4-19(20)22(16)29-21/h2-9,14H,10-13,15H2,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	>1.00E+4	n/a	n/a	n/a	n/a	25
University of Michigan					Assay Description Varying amounts of enzyme were diluted in PBS supplemented with 0.5 g/L pluronic F127 and incubated with 500 nM ML349-FL for 30 minutes at room tempe...				ACS Chem Biol 11: 3374-3382 (2016) Article DOI: 10.1021/acschembio.6b00720 BindingDB Entry DOI: 10.7270/Q29K492D
					More data for this Ligand-Target Pair