Compile Data Set for Download or QSAR
Found 44 with Last Name = 'dembski' and Initial = 'ms'
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM31996(17-(dimethylaminoethylamino)-17-demethoxygeldanamy...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCN(C)C
Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25+,26+,28-,30+/m1/s1
Affinity DataEC50:  65nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191368(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H41N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
Affinity DataEC50:  58nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191363(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
Affinity DataEC50:  311nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191365(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
Affinity DataEC50:  435nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191363(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
Affinity DataEC50:  190nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191365(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
Affinity DataEC50:  3.23E+3nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50030868((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
Affinity DataEC50:  17nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191366(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  321nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191364(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  140nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191367(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  27nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM15359((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  22nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50366480(ADENOSINE TRIPHOSPHATE | ATP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  1.90E+4nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191366(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  131nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191367(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  119nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191368(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H41N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
Affinity DataEC50:  48nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50030868((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
Affinity DataEC50:  53nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM15359((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  35nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191369(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
Affinity DataEC50:  1.05E+3nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50368125(ADENOSINE DIPHOSPHATE | ADP)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Affinity DataEC50:  2.10E+4nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191365(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
Affinity DataEC50: >1.00E+4nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191369(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
Affinity DataEC50:  742nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191368(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H41N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
Affinity DataEC50:  31nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191364(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  141nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM15359((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  19nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM15359((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  124nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50030868((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
Affinity DataEC50:  8nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191367(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  22nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191367(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  20nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191368(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H41N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
Affinity DataEC50:  10nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191369(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
Affinity DataEC50:  384nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191369(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1oc(=O)n(CC=C)c21
Show InChI InChI=1S/C32H43N3O9/c1-8-12-35-26-21-13-17(2)14-25(42-7)27(36)19(4)15-20(5)29(44-31(33)39)23(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-24(26)43-32(35)40/h8-11,15-17,19,23,25,27,29,36-37H,1,12-14H2,2-7H3,(H2,33,39)(H,34,38)/b11-9?,18-10?,20-15+/t17-,19+,23+,25+,27-,29+/m1/s1
Affinity DataEC50:  2.28E+3nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50030868((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
Affinity DataEC50:  48nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191365(Allyl-((12E,16Z,18E)-(7R,9S,10R,11S,14S,15S)-14-ca...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH2+]CC=C)c(O)cc3nc(oc23)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O
Show InChI InChI=1S/C31H43N3O7/c1-8-12-33-26-21-13-17(2)14-25(39-7)27(36)19(4)15-20(5)28(41-31(32)37)24(38-6)11-9-10-18(3)30-34-22(16-23(26)35)29(21)40-30/h8-11,15-17,19,24-25,27-28,33,35-36H,1,12-14H2,2-7H3,(H2,32,37)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,28+/m1/s1
Affinity DataEC50:  585nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191363(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
Affinity DataEC50:  1.01E+3nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191366(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
Affinity DataEC50: >1.00E+4nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetEndoplasmin(Canis familiaris)
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191364(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  72nMAssay Description:Inhibition of BODIPY-AG binding to dog Grp94More data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191366(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  102nMAssay Description:Upregulation of Hsp70 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191363(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc1OCC(=O)N(CC=C)c21
Show InChI InChI=1S/C33H45N3O9/c1-8-12-36-27(37)17-44-25-16-23-30(39)22(28(25)36)13-18(2)14-26(43-7)29(38)20(4)15-21(5)31(45-33(34)41)24(42-6)11-9-10-19(3)32(40)35-23/h8-11,15-16,18,20,24,26,29,31,38-39H,1,12-14,17H2,2-7H3,(H2,34,41)(H,35,40)/b11-9?,19-10?,21-15+/t18-,20+,24+,26+,29-,31+/m1/s1
Affinity DataEC50:  415nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50030868((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)
Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1
Affinity DataEC50:  6nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191368(17-amino-17-demethoxygeldanamycin hydroquinone hyd...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c([NH3+])c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O
Show InChI InChI=1S/C28H41N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,32-34H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/p+1/b9-7?,15-8?,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
Affinity DataEC50:  8nMAssay Description:Degradation of Her2 in SKBR3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191364(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  4.59E+3nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191367(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  16nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191366(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]C[C@H](O)CO
Show InChI InChI=1S/C31H47N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,20,24-25,27,29,33,35-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/p+1/b9-7?,17-8?,19-12+/t16-,18+,20+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  756nMAssay Description:Degradation of Her2 in SKOV3 cellsMore data for this Ligand-Target Pair
TargetHeat shock protein HSP 90-alpha/90-beta(Homo sapiens (Human))
Infinity Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50191364(17-((S)-amino-3,2-propanediol)-17-demethoxygeldana...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC(=O)CO
Show InChI InChI=1S/C31H45N3O10/c1-16-10-21-26(33-14-20(36)15-35)23(37)13-22(28(21)39)34-30(40)17(2)8-7-9-24(42-5)29(44-31(32)41)19(4)12-18(3)27(38)25(11-16)43-6/h7-9,12-13,16,18,24-25,27,29,33,35,37-39H,10-11,14-15H2,1-6H3,(H2,32,41)(H,34,40)/b9-7?,17-8?,19-12+/t16-,18+,24+,25+,27-,29+/m1/s1
Affinity DataEC50:  853nMAssay Description:Upregulation of Hsp70 in SKOV3 cellsMore data for this Ligand-Target Pair