Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50026576
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50263298(2-((2S,3R,4S)-4-(allyloxycarbonyl)-1-benzoyl-3-hyd...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)OCC=C)c2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C26H30N2O9/c1-3-11-36-26(33)27-23-19-14-18(37-16-35-13-12-34-2)9-10-20(19)28(21(24(23)31)15-22(29)30)25(32)17-7-5-4-6-8-17/h3-10,14,21,23-24,31H,1,11-13,15-16H2,2H3,(H,27,33)(H,29,30)/t21-,23-,24-/m0/s1
Affinity DataKd:  4.00E+6nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262591(CHEMBL459561 | [(2S,3R,4S)-4-Allyloxycarbonylamino...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)OCC=C)c2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H34N2O9/c1-3-15-42-32(39)33-29-25-18-24(43-20-41-17-16-40-2)13-14-26(25)34(27(30(29)37)19-28(35)36)31(38)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h3-14,18,27,29-30,37H,1,15-17,19-20H2,2H3,(H,33,39)(H,35,36)/t27-,29-,30-/m0/s1
Affinity DataKd:  3.00E+5nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262596(2-((2S,3R,4S)-4-(2-naphthamido)-1-(2-naphthoyl)-3-...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc4ccccc4c3)c2c1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C37H34N2O8/c1-45-16-17-46-22-47-29-14-15-31-30(20-29)34(38-36(43)27-12-10-23-6-2-4-8-25(23)18-27)35(42)32(21-33(40)41)39(31)37(44)28-13-11-24-7-3-5-9-26(24)19-28/h2-15,18-20,32,34-35,42H,16-17,21-22H2,1H3,(H,38,43)(H,40,41)/t32-,34-,35-/m0/s1
Affinity DataKd:  1.00E+6nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262595(2-((2S,3R,4S)-4-benzamido-1-benzoyl-3-hydroxy-6-((...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H30N2O8/c1-37-14-15-38-18-39-21-12-13-23-22(16-21)26(30-28(35)19-8-4-2-5-9-19)27(34)24(17-25(32)33)31(23)29(36)20-10-6-3-7-11-20/h2-13,16,24,26-27,34H,14-15,17-18H2,1H3,(H,30,35)(H,32,33)/t24-,26-,27-/m0/s1
Affinity DataKd: >5.00E+6nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262594((2S,3R,4S)-4-[(Biphenyl-4-carbonyl)-amino]-2-carbo...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc(cc3)-c3ccccc3)c2c1)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C34H42N2O9Si/c1-42-16-17-43-22-45-26-14-15-28-27(20-26)31(35-33(40)25-12-10-24(11-13-25)23-8-6-5-7-9-23)32(39)29(21-30(37)38)36(28)34(41)44-18-19-46(2,3)4/h5-15,20,29,31-32,39H,16-19,21-22H2,1-4H3,(H,35,40)(H,37,38)/t29-,31-,32-/m0/s1
Affinity DataKd:  1.00E+5nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262593(2-((2S,3R,4S)-4-(2-naphthamido)-3-hydroxy-6-((2-me...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc4ccccc4c3)c2c1)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C32H40N2O9Si/c1-40-13-14-41-20-43-24-11-12-26-25(18-24)29(33-31(38)23-10-9-21-7-5-6-8-22(21)17-23)30(37)27(19-28(35)36)34(26)32(39)42-15-16-44(2,3)4/h5-12,17-18,27,29-30,37H,13-16,19-20H2,1-4H3,(H,33,38)(H,35,36)/t27-,29-,30-/m0/s1
Affinity DataKd:  2.00E+5nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262592(2-((2S,3R,4S)-4-benzamido-3-hydroxy-6-((2-methoxye...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c2c1)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C28H38N2O9Si/c1-36-12-13-37-18-39-20-10-11-22-21(16-20)25(29-27(34)19-8-6-5-7-9-19)26(33)23(17-24(31)32)30(22)28(35)38-14-15-40(2,3)4/h5-11,16,23,25-26,33H,12-15,17-18H2,1-4H3,(H,29,34)(H,31,32)/t23-,25-,26-/m0/s1
Affinity DataKd:  3.00E+5nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262591(CHEMBL459561 | [(2S,3R,4S)-4-Allyloxycarbonylamino...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)OCC=C)c2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H34N2O9/c1-3-15-42-32(39)33-29-25-18-24(43-20-41-17-16-40-2)13-14-26(25)34(27(30(29)37)19-28(35)36)31(38)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h3-14,18,27,29-30,37H,1,15-17,19-20H2,2H3,(H,33,39)(H,35,36)/t27-,29-,30-/m0/s1
Affinity DataKd:  1.00E+5nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262590(2-((2S,3R,4S)-1-(2-naphthoyl)-4-(allyloxycarbonyl)...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)OCC=C)c2c1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H32N2O9/c1-3-12-40-30(37)31-27-23-16-22(41-18-39-14-13-38-2)10-11-24(23)32(25(28(27)35)17-26(33)34)29(36)21-9-8-19-6-4-5-7-20(19)15-21/h3-11,15-16,25,27-28,35H,1,12-14,17-18H2,2H3,(H,31,37)(H,33,34)/t25-,27-,28-/m0/s1
Affinity DataKd:  1.00E+6nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262590(2-((2S,3R,4S)-1-(2-naphthoyl)-4-(allyloxycarbonyl)...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)OCC=C)c2c1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H32N2O9/c1-3-12-40-30(37)31-27-23-16-22(41-18-39-14-13-38-2)10-11-24(23)32(25(28(27)35)17-26(33)34)29(36)21-9-8-19-6-4-5-7-20(19)15-21/h3-11,15-16,25,27-28,35H,1,12-14,17-18H2,2H3,(H,31,37)(H,33,34)/t25-,27-,28-/m0/s1
Affinity DataKd:  5.00E+5nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262597(CHEMBL453437 | [(2S,3R,4S)-1-(Biphenyl-4-carbonyl)...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc(cc3)-c3ccccc3)c2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C41H38N2O8/c1-49-22-23-50-26-51-33-20-21-35-34(24-33)38(42-40(47)31-16-12-29(13-17-31)27-8-4-2-5-9-27)39(46)36(25-37(44)45)43(35)41(48)32-18-14-30(15-19-32)28-10-6-3-7-11-28/h2-21,24,36,38-39,46H,22-23,25-26H2,1H3,(H,42,47)(H,44,45)/t36-,38-,39-/m0/s1
Affinity DataKd:  2.50E+4nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262596(2-((2S,3R,4S)-4-(2-naphthamido)-1-(2-naphthoyl)-3-...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc4ccccc4c3)c2c1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C37H34N2O8/c1-45-16-17-46-22-47-29-14-15-31-30(20-29)34(38-36(43)27-12-10-23-6-2-4-8-25(23)18-27)35(42)32(21-33(40)41)39(31)37(44)28-13-11-24-7-3-5-9-26(24)19-28/h2-15,18-20,32,34-35,42H,16-17,21-22H2,1H3,(H,38,43)(H,40,41)/t32-,34-,35-/m0/s1
Affinity DataKd:  3.00E+5nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262594((2S,3R,4S)-4-[(Biphenyl-4-carbonyl)-amino]-2-carbo...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc(cc3)-c3ccccc3)c2c1)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C34H42N2O9Si/c1-42-16-17-43-22-45-26-14-15-28-27(20-26)31(35-33(40)25-12-10-24(11-13-25)23-8-6-5-7-9-23)32(39)29(21-30(37)38)36(28)34(41)44-18-19-46(2,3)4/h5-15,20,29,31-32,39H,16-19,21-22H2,1-4H3,(H,35,40)(H,37,38)/t29-,31-,32-/m0/s1
Affinity DataKd:  1.00E+5nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetInduced myeloid leukemia cell differentiation protein Mcl-1 homolog(Mus musculus (Mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262593(2-((2S,3R,4S)-4-(2-naphthamido)-3-hydroxy-6-((2-me...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc4ccccc4c3)c2c1)C(=O)OCC[Si](C)(C)C
Show InChI InChI=1S/C32H40N2O9Si/c1-40-13-14-41-20-43-24-11-12-26-25(18-24)29(33-31(38)23-10-9-21-7-5-6-8-22(21)17-23)30(37)27(19-28(35)36)34(26)32(39)42-15-16-44(2,3)4/h5-12,17-18,27,29-30,37H,13-16,19-20H2,1-4H3,(H,33,38)(H,35,36)/t27-,29-,30-/m0/s1
Affinity DataKd:  2.00E+5nMAssay Description:Binding affinity to mouse Mcl-1 expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Mus musculus (mouse))
EntreMed Inc.

Curated by ChEMBL
LigandPNGBDBM50262597(CHEMBL453437 | [(2S,3R,4S)-1-(Biphenyl-4-carbonyl)...)
Show SMILES COCCOCOc1ccc2N([C@@H](CC(O)=O)[C@H](O)[C@@H](NC(=O)c3ccc(cc3)-c3ccccc3)c2c1)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C41H38N2O8/c1-49-22-23-50-26-51-33-20-21-35-34(24-33)38(42-40(47)31-16-12-29(13-17-31)27-8-4-2-5-9-27)39(46)36(25-37(44)45)43(35)41(48)32-18-14-30(15-19-32)28-10-6-3-7-11-28/h2-21,24,36,38-39,46H,22-23,25-26H2,1H3,(H,42,47)(H,44,45)/t36-,38-,39-/m0/s1
Affinity DataKd:  7.00E+4nMAssay Description:Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cellsMore data for this Ligand-Target Pair