Compile Data Set for Download or QSAR

Found 81 hits of ic50 for UniProtKB: P42330   

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
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254841 (US9487554, 28) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cnnc(C)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H33N3O3/c1-17-14-20(16-29-30-17)24-8-9-25-23-7-4-18-15-19(27(34)31(3)13-11-26(32)33)5-6-21(18)22(23)10-12-28(24,25)2/h5-6,8,14-16,22-23,25H,4,7,9-13H2,1-3H3,(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254826 (US9487554, 13) Show SMILES C[C@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254825 (US9487554, 12) Show SMILES C[C@@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22+,23+,25-,28+/m0/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254815 (US9487554, 2) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254815 (US9487554, 2) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254814 (US9487554, 1) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCOCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:33| Show InChI InChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258453 (US9512169, 7) Show SMILES Cc1cc(cnn1)C1=CC[C@H]2[C@@H]3CCc4cc(OCC(O)=O)ccc4[C@H]3CC[C@]12C |r,t:8| Show InChI InChI=1S/C25H28N2O3/c1-15-11-17(13-26-27-15)22-7-8-23-21-5-3-16-12-18(30-14-24(28)29)4-6-19(16)20(21)9-10-25(22,23)2/h4,6-7,11-13,20-21,23H,3,5,8-10,14H2,1-2H3,(H,28,29)/t20-,21-,23+,25-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254825 (US9487554, 12) Show SMILES C[C@@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22+,23+,25-,28+/m0/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254824 (US9487554, 11) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N[C@@H]3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:31| Show InChI InChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24+,26+,27-,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254826 (US9487554, 13) Show SMILES C[C@H](CC(O)=O)NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-16(11-26(32)33)31-27(34)18-4-5-21-17(12-18)3-6-23-22(21)9-10-28(2)24(7-8-25(23)28)19-13-20(29)15-30-14-19/h4-5,7,12-16,22-23,25H,3,6,8-11H2,1-2H3,(H,31,34)(H,32,33)/t16-,22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254836 (US9487554, 23) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC[C@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:30| Show InChI InChI=1S/C29H31FN2O3/c1-29-11-10-22-21-6-5-18(27(33)32-12-2-3-26(32)28(34)35)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-31-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H,34,35)/t22-,23-,25+,26+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254814 (US9487554, 1) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCOCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:33| Show InChI InChI=1S/C31H35FN2O4/c1-30-9-8-24-23-4-3-20(28(35)34-18-31(29(36)37)10-12-38-13-11-31)14-19(23)2-5-25(24)27(30)7-6-26(30)21-15-22(32)17-33-16-21/h3-4,6,14-17,24-25,27H,2,5,7-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254824 (US9487554, 11) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N[C@@H]3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:31| Show InChI InChI=1S/C30H33FN2O3/c1-30-12-11-22-21-7-6-18(28(34)33-27-4-2-3-24(27)29(35)36)13-17(21)5-8-23(22)26(30)10-9-25(30)19-14-20(31)16-32-15-19/h6-7,9,13-16,22-24,26-27H,2-5,8,10-12H2,1H3,(H,33,34)(H,35,36)/t22-,23-,24+,26+,27-,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.20	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258457 (US9512169, 11) Show SMILES CCC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:15| Show InChI InChI=1S/C27H30FNO3/c1-3-25(26(30)31)32-19-5-7-20-16(13-19)4-6-22-21(20)10-11-27(2)23(8-9-24(22)27)17-12-18(28)15-29-14-17/h5,7-8,12-15,21-22,24-25H,3-4,6,9-11H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254842 (US9487554, 29) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H32N2O3/c1-28-13-11-22-21-7-6-19(27(33)30(2)15-12-26(31)32)16-18(21)5-8-23(22)25(28)10-9-24(28)20-4-3-14-29-17-20/h3-4,6-7,9,14,16-17,22-23,25H,5,8,10-13,15H2,1-2H3,(H,31,32)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258456 (US9512169, 10) Show SMILES CC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:14| Show InChI InChI=1S/C26H28FNO3/c1-15(25(29)30)31-19-4-6-20-16(12-19)3-5-22-21(20)9-10-26(2)23(7-8-24(22)26)17-11-18(27)14-28-13-17/h4,6-7,11-15,21-22,24H,3,5,8-10H2,1-2H3,(H,29,30)/t15?,21-,22-,24+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258459 (US9512169, 13) Show SMILES CC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cccnc4)[C@@H]3CCc2c1)C(O)=O |r,c:14| Show InChI InChI=1S/C26H29NO3/c1-16(25(28)29)30-19-6-8-20-17(14-19)5-7-22-21(20)11-12-26(2)23(9-10-24(22)26)18-4-3-13-27-15-18/h3-4,6,8-9,13-16,21-22,24H,5,7,10-12H2,1-2H3,(H,28,29)/t16?,21-,22-,24+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254818 (US9487554, 5) Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:18| Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258458 (US9512169, 12) Show SMILES COCC(Oc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:16| Show InChI InChI=1S/C27H30FNO4/c1-27-10-9-21-20-6-4-19(33-25(15-32-2)26(30)31)12-16(20)3-5-22(21)24(27)8-7-23(27)17-11-18(28)14-29-13-17/h4,6-7,11-14,21-22,24-25H,3,5,8-10,15H2,1-2H3,(H,30,31)/t21-,22-,24+,25?,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254835 (US9487554, 22) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(c4)C(F)(F)F)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C29H31F3N2O3/c1-28-11-9-22-21-5-4-18(27(37)34(2)12-10-26(35)36)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(16-33-15-19)29(30,31)32/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,35,36)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.20	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254818 (US9487554, 5) Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:18| Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254829 (US9487554, 16) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)N(C)CCC(O)=O |r,t:9| Show InChI InChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.40	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254823 (US9487554, 10) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:26| Show InChI InChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254837 (US9487554, 24) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC[C@@H]3C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:30| Show InChI InChI=1S/C29H31FN2O3/c1-29-11-10-22-21-6-5-18(27(33)32-12-2-3-26(32)28(34)35)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-31-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H,34,35)/t22-,23-,25+,26-,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254821 (US9487554, 8) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:28| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.80	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254829 (US9487554, 16) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)N(C)CCC(O)=O |r,t:9| Show InChI InChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254828 (US9487554, 15) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCC(O)=O |r,t:9| Show InChI InChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254828 (US9487554, 15) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCC(O)=O |r,t:9| Show InChI InChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.20	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254823 (US9487554, 10) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:26| Show InChI InChI=1S/C26H27FN2O3/c1-26-9-8-20-19-4-3-16(25(32)29-14-24(30)31)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254843 (US9487554, 30) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCCCC(O)=O |r,t:9| Show InChI InChI=1S/C29H34N2O4/c1-29-12-11-23-22-7-6-19(28(34)31-13-3-4-27(32)33)14-18(22)5-8-24(23)26(29)10-9-25(29)20-15-21(35-2)17-30-16-20/h6-7,9,14-17,23-24,26H,3-5,8,10-13H2,1-2H3,(H,31,34)(H,32,33)/t23-,24-,26+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258447 (US9512169, 1) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCC(O)=O)ccc34)[C@@H]1CC=C2c1cncc(F)c1 |r,c:24| Show InChI InChI=1S/C26H28FNO2/c1-26-11-10-21-20-5-2-16(3-9-25(29)30)12-17(20)4-6-22(21)24(26)8-7-23(26)18-13-19(27)15-28-14-18/h2,5,7,12-15,21-22,24H,3-4,6,8-11H2,1H3,(H,29,30)/t21-,22-,24+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.60	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258447 (US9512169, 1) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CCC(O)=O)ccc34)[C@@H]1CC=C2c1cncc(F)c1 |r,c:24| Show InChI InChI=1S/C26H28FNO2/c1-26-11-10-21-20-5-2-16(3-9-25(29)30)12-17(20)4-6-22(21)24(26)8-7-23(26)18-13-19(27)15-28-14-18/h2,5,7,12-15,21-22,24H,3-4,6,8-11H2,1H3,(H,29,30)/t21-,22-,24+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254818 (US9487554, 5) Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:18| Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254822 (US9487554, 9) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:27| Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254820 (US9487554, 7) Show SMILES CC(C)(NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:17| Show InChI InChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.5	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254834 (US9487554, 21) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(c1)C(F)(F)F |r,c:27| Show InChI InChI=1S/C28H29F3N2O3/c1-27-10-8-21-20-4-3-17(26(36)33-11-9-25(34)35)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(15-32-14-18)28(29,30)31/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,33,36)(H,34,35)/t21-,22-,24+,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.5	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254821 (US9487554, 8) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:28| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-10-22-21-6-5-18(27(34)31-12-2-3-26(32)33)13-17(21)4-7-23(22)25(28)9-8-24(28)19-14-20(29)16-30-15-19/h5-6,8,13-16,22-23,25H,2-4,7,9-12H2,1H3,(H,31,34)(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.5	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258449 (US9512169, 3) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC(O)=O)ccc34)[C@@H]1CC=C2c1cncc(F)c1 |r,c:24| Show InChI InChI=1S/C25H26FNO3/c1-25-9-8-20-19-5-3-18(30-14-24(28)29)11-15(19)2-4-21(20)23(25)7-6-22(25)16-10-17(26)13-27-12-16/h3,5-6,10-13,20-21,23H,2,4,7-9,14H2,1H3,(H,28,29)/t20-,21-,23+,25-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.60	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254822 (US9487554, 9) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:27| Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254822 (US9487554, 9) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:27| Show InChI InChI=1S/C27H29FN2O3/c1-27-10-8-21-20-4-3-17(26(33)30-11-9-25(31)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,33)(H,31,32)/t21-,22-,24+,27-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254817 (US9487554, 4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CCCC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:32| Show InChI InChI=1S/C31H35FN2O3/c1-30-13-10-24-23-6-5-20(28(35)34-18-31(29(36)37)11-2-3-12-31)14-19(23)4-7-25(24)27(30)9-8-26(30)21-15-22(32)17-33-16-21/h5-6,8,14-17,24-25,27H,2-4,7,9-13,18H2,1H3,(H,34,35)(H,36,37)/t24-,25-,27+,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.90	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254818 (US9487554, 5) Show SMILES CC(C)(CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:18| Show InChI InChI=1S/C29H33FN2O3/c1-28(2,27(34)35)16-32-26(33)18-5-6-21-17(12-18)4-7-23-22(21)10-11-29(3)24(8-9-25(23)29)19-13-20(30)15-31-14-19/h5-6,8,12-15,22-23,25H,4,7,9-11,16H2,1-3H3,(H,32,33)(H,34,35)/t22-,23-,25+,29-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.10	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258452 (US9512169, 6) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC(O)=O)ccc34)[C@@H]1CC=C2c1cncc(c1)C(O)=O |r,c:24| Show InChI InChI=1S/C26H27NO5/c1-26-9-8-20-19-5-3-18(32-14-24(28)29)11-15(19)2-4-21(20)23(26)7-6-22(26)16-10-17(25(30)31)13-27-12-16/h3,5-6,10-13,20-21,23H,2,4,7-9,14H2,1H3,(H,28,29)(H,30,31)/t20-,21-,23+,26-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254816 (US9487554, 3) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:30| Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254820 (US9487554, 7) Show SMILES CC(C)(NC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:17| Show InChI InChI=1S/C28H31FN2O3/c1-27(2,26(33)34)31-25(32)17-5-6-20-16(12-17)4-7-22-21(20)10-11-28(3)23(8-9-24(22)28)18-13-19(29)15-30-14-18/h5-6,8,12-15,21-22,24H,4,7,9-11H2,1-3H3,(H,31,32)(H,33,34)/t21-,22-,24+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.60	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254827 (US9487554, 14) Show SMILES COc1cncc(c1)C1=CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)C(=O)NCC(C)(C)C(O)=O |r,t:9| Show InChI InChI=1S/C30H36N2O4/c1-29(2,28(34)35)17-32-27(33)19-6-7-22-18(13-19)5-8-24-23(22)11-12-30(3)25(9-10-26(24)30)20-14-21(36-4)16-31-15-20/h6-7,9,13-16,23-24,26H,5,8,10-12,17H2,1-4H3,(H,32,33)(H,34,35)/t23-,24-,26+,30-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.80	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258464 (US9512169, 18) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(C(O)=O)c5ccccc5)ccc34)[C@@H]1CC=C2c1cncc(F)c1 |r,c:31| Show InChI InChI=1S/C31H30FNO3/c1-31-14-13-25-24-10-8-23(36-29(30(34)35)19-5-3-2-4-6-19)16-20(24)7-9-26(25)28(31)12-11-27(31)21-15-22(32)18-33-17-21/h2-6,8,10-11,15-18,25-26,28-29H,7,9,12-14H2,1H3,(H,34,35)/t25-,26-,28+,29?,31-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254816 (US9487554, 3) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCC3(CC3)C(O)=O)[C@@H]1CC=C2c1cncc(F)c1 |r,c:30| Show InChI InChI=1S/C29H31FN2O3/c1-28-9-8-22-21-4-3-18(26(33)32-16-29(10-11-29)27(34)35)12-17(21)2-5-23(22)25(28)7-6-24(28)19-13-20(30)15-31-14-19/h3-4,6,12-15,22-23,25H,2,5,7-11,16H2,1H3,(H,32,33)(H,34,35)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10.2	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM258454 (US9512169, 8) Show SMILES CC(C)(COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1)C(O)=O |r,c:16| Show InChI InChI=1S/C28H32FNO3/c1-27(2,26(31)32)16-33-20-5-7-21-17(13-20)4-6-23-22(21)10-11-28(3)24(8-9-25(23)28)18-12-19(29)15-30-14-18/h5,7-8,12-15,22-23,25H,4,6,9-11,16H2,1-3H3,(H,31,32)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	7.0	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtiter plat...				US Patent US9512169 (2016) BindingDB Entry DOI: 10.7270/Q24B3081
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254839 (US9487554, 26) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H]([C@@H](O)C=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:21| Show InChI InChI=1S/C28H31FN2O4/c1-28-9-7-21-20-5-4-17(27(35)31(2)10-8-25(33)34)11-16(20)3-6-22(21)26(28)24(32)13-23(28)18-12-19(29)15-30-14-18/h4-5,11-15,21-22,24,26,32H,3,6-10H2,1-2H3,(H,33,34)/t21-,22-,24+,26-,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair

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