Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50003207   

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
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468106 (CHEMBL4280801 | US11247985, Table 3.49) Show SMILES CN1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CCC1 Show InChI InChI=1S/C29H38FN5/c1-33-14-16-35(17-15-33)29(10-3-11-29)21-31-25-8-12-34(13-9-25)26-5-2-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h2,4-7,18-20,25,31-32H,3,8-17,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468110 (CHEMBL4288865 | US11247985, Table 3.67) Show SMILES CC(C)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C27H35FN4/c1-19(2)31-12-8-23(9-13-31)29-24-10-14-32(15-11-24)25-5-3-4-20(17-25)27-18-21-16-22(28)6-7-26(21)30-27/h3-7,16-19,23-24,29-30H,8-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468108 (CHEMBL4280125 | US11247985, Table 3.59) Show SMILES CC(C)N1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CC1 Show InChI InChI=1S/C28H38FN5/c1-21(2)33-16-14-32(15-17-33)13-10-30-25-8-11-34(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29)6-7-27(23)31-28/h3-7,18-21,25,30-31H,8-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468112 (CHEMBL4277404 | US11247985, Table 3.63) Show SMILES CC(C)N1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)COC1 Show InChI InChI=1S/C30H40FN5O/c1-22(2)34-12-14-36(15-13-34)30(20-37-21-30)19-32-26-8-10-35(11-9-26)27-5-3-4-23(17-27)29-18-24-16-25(31)6-7-28(24)33-29/h3-7,16-18,22,26,32-33H,8-15,19-21H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468123 (CHEMBL4291440 | US11247985, Table 3.97) Show SMILES CC(C)N1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CCC1 Show InChI InChI=1S/C31H42FN5/c1-23(2)35-15-17-37(18-16-35)31(11-4-12-31)22-33-27-9-13-36(14-10-27)28-6-3-5-24(20-28)30-21-25-19-26(32)7-8-29(25)34-30/h3,5-8,19-21,23,27,33-34H,4,9-18,22H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468118 (CHEMBL4280546 | US11247985, Table 3.1) Show SMILES CC(C)N1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C28H39N5/c1-22(2)32-18-16-31(17-19-32)15-12-29-25-10-13-33(14-11-25)26-8-5-7-23(20-26)28-21-24-6-3-4-9-27(24)30-28/h3-9,20-22,25,29-30H,10-19H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468115 (CHEMBL4278176 | US11247985, Table 3.117) Show SMILES CC(C)N1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 |r,wU:13.17,wD:10.10,(52.21,-2.26,;51.43,-3.58,;52.19,-4.92,;49.89,-3.58,;49.13,-2.23,;47.59,-2.23,;46.81,-3.53,;47.56,-4.87,;49.1,-4.87,;45.28,-3.53,;44.49,-4.83,;42.95,-4.83,;42.18,-6.15,;42.94,-7.49,;44.47,-7.49,;45.26,-6.18,;42.16,-8.82,;42.93,-10.16,;42.16,-11.49,;40.62,-11.49,;39.85,-10.14,;40.62,-8.82,;38.31,-10.14,;37.41,-11.4,;35.94,-10.92,;34.6,-11.68,;33.27,-10.91,;31.94,-11.69,;33.27,-9.37,;34.6,-8.59,;35.94,-9.37,;37.41,-8.89,)| Show InChI InChI=1S/C28H36FN3/c1-19(2)32-14-12-26(13-15-32)30-25-9-6-20(7-10-25)21-4-3-5-22(16-21)28-18-23-17-24(29)8-11-27(23)31-28/h3-5,8,11,16-20,25-26,30-31H,6-7,9-10,12-15H2,1-2H3/t20-,25-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468116 (CHEMBL4276697 | US11247985, Table 3.91) Show SMILES CC(C)N1CCN(CC1)C(=O)CCNC1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C29H38FN5O/c1-21(2)33-14-16-35(17-15-33)29(36)8-11-31-25-9-12-34(13-10-25)26-5-3-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h3-7,18-21,25,31-32H,8-17H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468122 (CHEMBL4291849 | US11247985, Table 3.15) Show SMILES CCN1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C27H37N5/c1-2-30-16-18-31(19-17-30)15-12-28-24-10-13-32(14-11-24)25-8-5-7-22(20-25)27-21-23-6-3-4-9-26(23)29-27/h3-9,20-21,24,28-29H,2,10-19H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468105 (CHEMBL4288427 | US11247985, Table 3.99) Show SMILES CC(C)(C)N1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C29H41N5/c1-29(2,3)34-19-17-32(18-20-34)16-13-30-25-11-14-33(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)31-28/h4-10,21-22,25,30-31H,11-20H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468109 (CHEMBL4283987 | US11247985, Table 3.13) Show SMILES CN1CCN(CCNC2CCN(CC2)c2cccc(c2)-c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C26H35N5/c1-29-15-17-30(18-16-29)14-11-27-23-9-12-31(13-10-23)24-7-4-6-21(19-24)26-20-22-5-2-3-8-25(22)28-26/h2-8,19-20,23,27-28H,9-18H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468121 (CHEMBL4293387 | US11247985, Table 3.131) Show SMILES C(CN1CCNCC1)NC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H33N5/c1-2-7-24-21(4-1)19-25(28-24)20-5-3-6-23(18-20)30-13-8-22(9-14-30)27-12-17-29-15-10-26-11-16-29/h1-7,18-19,22,26-28H,8-17H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468117 (CHEMBL4290763 | US11247985, Table 3.147) Show SMILES CC(C)N1CCN(CCCNC2CCN(CC2)c2cccc(c2)-c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C29H41N5/c1-23(2)33-19-17-32(18-20-33)14-6-13-30-26-11-15-34(16-12-26)27-9-5-8-24(21-27)29-22-25-7-3-4-10-28(25)31-29/h3-5,7-10,21-23,26,30-31H,6,11-20H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468111 (CHEMBL4287346 | US11247985, Table 3.18) Show SMILES CN(C)CCNC1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C23H29FN4/c1-27(2)13-10-25-20-8-11-28(12-9-20)21-5-3-4-17(15-21)23-16-18-14-19(24)6-7-22(18)26-23/h3-7,14-16,20,25-26H,8-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468104 (CHEMBL4276767 | US11247985, Table 3.23) Show SMILES Cn1ncnc1CCNC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C24H28N6/c1-29-24(26-17-27-29)9-12-25-20-10-13-30(14-11-20)21-7-4-6-18(15-21)23-16-19-5-2-3-8-22(19)28-23/h2-8,15-17,20,25,28H,9-14H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	990	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468119 (CHEMBL4280200 | US11247985, Table 3.29) Show SMILES C(Cc1ccccn1)NC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C26H28N4/c1-2-10-25-21(6-1)19-26(29-25)20-7-5-9-24(18-20)30-16-12-23(13-17-30)28-15-11-22-8-3-4-14-27-22/h1-10,14,18-19,23,28-29H,11-13,15-17H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468120 (CHEMBL4282777 | US11247985, Table 3.39) Show SMILES C(NC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1)c1ccccn1 Show InChI InChI=1S/C25H26N4/c1-2-10-24-20(6-1)17-25(28-24)19-7-5-9-23(16-19)29-14-11-21(12-15-29)27-18-22-8-3-4-13-26-22/h1-10,13,16-17,21,27-28H,11-12,14-15,18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468125 (CHEMBL4284654 | US11247985, Table 3.32) Show SMILES CC(C)N1CCC2(CC1)CCN(CC2)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C26H32FN3/c1-19(2)29-12-8-26(9-13-29)10-14-30(15-11-26)23-5-3-4-20(17-23)25-18-21-16-22(27)6-7-24(21)28-25/h3-7,16-19,28H,8-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468104 (CHEMBL4276767 | US11247985, Table 3.23) Show SMILES Cn1ncnc1CCNC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C24H28N6/c1-29-24(26-17-27-29)9-12-25-20-10-13-30(14-11-20)21-7-4-6-18(15-21)23-16-19-5-2-3-8-22(19)28-23/h2-8,15-17,20,25,28H,9-14H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 20 uM ATP as substrate after ...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468124 (CHEMBL4288109 | US11247985, Table 3.45) Show SMILES C(Cc1ccccc1)NC1CCN(CC1)c1cccc(c1)-c1cc2ccccc2[nH]1 Show InChI InChI=1S/C27H29N3/c1-2-7-21(8-3-1)13-16-28-24-14-17-30(18-15-24)25-11-6-10-22(19-25)27-20-23-9-4-5-12-26(23)29-27/h1-12,19-20,24,28-29H,13-18H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468107 (CHEMBL4292540 | US11247985, Table 3.70) Show SMILES CC(C)N1CCC(CC1)N[C@H]1CC[C@H](CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 |r,wU:13.17,10.10,(68.85,-1.53,;68.06,-2.85,;68.81,-4.19,;66.52,-2.85,;65.76,-1.5,;64.21,-1.5,;63.43,-2.81,;64.18,-4.15,;65.73,-4.15,;61.9,-2.81,;61.11,-4.12,;61.88,-5.46,;61.1,-6.77,;59.55,-6.77,;58.79,-5.43,;59.57,-4.12,;58.78,-8.1,;59.55,-9.44,;58.77,-10.77,;57.23,-10.77,;56.46,-9.43,;57.23,-8.1,;54.93,-9.43,;54.02,-10.68,;52.54,-10.21,;51.21,-10.97,;49.87,-10.2,;48.54,-10.97,;49.87,-8.65,;51.21,-7.88,;52.54,-8.65,;54.02,-8.18,)| Show InChI InChI=1S/C28H36FN3/c1-19(2)32-14-12-26(13-15-32)30-25-9-6-20(7-10-25)21-4-3-5-22(16-21)28-18-23-17-24(29)8-11-27(23)31-28/h3-5,8,11,16-20,25-26,30-31H,6-7,9-10,12-15H2,1-2H3/t20-,25+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468114 (CHEMBL4289124 | US11247985, Table 3.72) Show SMILES CC(C)N1CCN(CC1)C1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C26H33FN4/c1-19(2)29-12-14-31(15-13-29)23-8-10-30(11-9-23)24-5-3-4-20(17-24)26-18-21-16-22(27)6-7-25(21)28-26/h3-7,16-19,23,28H,8-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468113 (CHEMBL4281249 | US11247985, Table 3.140) Show SMILES CC(C)N1CC2CN(CC2C1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C23H26FN3/c1-15(2)26-11-18-13-27(14-19(18)12-26)21-5-3-4-16(9-21)23-10-17-8-20(24)6-7-22(17)25-23/h3-10,15,18-19,25H,11-14H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468110 (CHEMBL4288865 | US11247985, Table 3.67) Show SMILES CC(C)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C27H35FN4/c1-19(2)31-12-8-23(9-13-31)29-24-10-14-32(15-11-24)25-5-3-4-20(17-25)27-18-21-16-22(28)6-7-26(21)30-27/h3-7,16-19,23-24,29-30H,8-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 1 hr by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468106 (CHEMBL4280801 | US11247985, Table 3.49) Show SMILES CN1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CCC1 Show InChI InChI=1S/C29H38FN5/c1-33-14-16-35(17-15-33)29(10-3-11-29)21-31-25-8-12-34(13-9-25)26-5-2-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h2,4-7,18-20,25,31-32H,3,8-17,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 6 hrs by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468110 (CHEMBL4288865 | US11247985, Table 3.67) Show SMILES CC(C)N1CCC(CC1)NC1CCN(CC1)c1cccc(c1)-c1cc2cc(F)ccc2[nH]1 Show InChI InChI=1S/C27H35FN4/c1-19(2)31-12-8-23(9-13-31)29-24-10-14-32(15-11-24)25-5-3-4-20(17-25)27-18-21-16-22(28)6-7-26(21)30-27/h3-7,16-19,23-24,29-30H,8-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 6 hrs by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50424917 (CHEMBL2311578) Show SMILES Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 1 hr by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50468106 (CHEMBL4280801 | US11247985, Table 3.49) Show SMILES CN1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)CCC1 Show InChI InChI=1S/C29H38FN5/c1-33-14-16-35(17-15-33)29(10-3-11-29)21-31-25-8-12-34(13-9-25)26-5-2-4-22(19-26)28-20-23-18-24(30)6-7-27(23)32-28/h2,4-7,18-20,25,31-32H,3,8-17,21H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 1 hr by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair
Transitional endoplasmic reticulum ATPase (Homo sapiens (Human))	BDBM50424917 (CHEMBL2311578) Show SMILES Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a
University of Pittsburgh Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as accumulation of UbG76V after 6 hrs by microscopic analysis				ACS Med Chem Lett 9: 1075-1081 (2018) Article DOI: 10.1021/acsmedchemlett.8b00372 BindingDB Entry DOI: 10.7270/Q23F4SBJ
					More data for this Ligand-Target Pair				3D Structure (crystal)