Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50010734 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 |
|---|
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098121
(6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3...)Show SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC)C3=O |t:16| Show InChI InChI=1S/C23H24O8/c1-22-7-10(20(26)29-4)16-15(12(22)5-6-13(22)24)18(25)19-17-11(8-30-19)21(27)31-14(9-28-3)23(16,17)2/h8,10,12,14H,5-7,9H2,1-4H3/t10-,12?,14-,22+,23-/m1/s1 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098124
(CHEMBL173055 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C50H68N4O12/c1-30-25-36-44(52-19-12-10-8-9-11-13-22-64-40-18-17-35-38(55)29-43(65-48(35)34(40)5)54-20-23-63-24-21-54)39(56)28-37(46(36)58)53-49(59)31(2)15-14-16-41(61-6)47(66-50(51)60)33(4)27-32(3)45(57)42(26-30)62-7/h14-19,27-30,32,41-42,45,47,56-58H,8-13,20-26H2,1-7H3,(H2,51,60)(H,53,59)/b16-14?,31-15?,33-27+,52-19?/t30-,32+,41+,42+,45-,47+/m1/s1 | PDB
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| n/a | n/a | 1.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098117
(CHEMBL366754 | Carbamic acid 13-hydroxy-8,14-dimet...)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#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:39.41,16.16,t:28| Show InChI InChI=1S/C44H52N4O11/c1-25-20-31-38(46-15-9-12-29-11-8-13-30-33(49)24-37(58-42(29)30)48-16-18-57-19-17-48)34(50)23-32(40(31)52)47-43(53)26(2)10-7-14-35(55-5)41(59-44(45)54)28(4)22-27(3)39(51)36(21-25)56-6/h7-8,10-11,13-15,22-25,27,35-36,39,41,50-52H,16-21H2,1-6H3,(H2,45,54)(H,47,53)/b14-7?,26-10?,28-22+,46-15?/t25-,27+,35+,36+,39-,41+/m1/s1 | PDB
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| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098120
(CHEMBL263287 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C49H66N4O12/c1-29-24-35-43(51-18-11-9-8-10-12-21-63-39-17-16-34-37(54)28-42(64-47(34)33(39)5)53-19-22-62-23-20-53)38(55)27-36(45(35)57)52-48(58)30(2)14-13-15-40(60-6)46(65-49(50)59)32(4)26-31(3)44(56)41(25-29)61-7/h13-18,26-29,31,40-41,44,46,55-57H,8-12,19-25H2,1-7H3,(H2,50,59)(H,52,58)/b15-13?,30-14?,32-26+,51-18?/t29-,31+,40+,41+,44-,46+/m1/s1 | PDB
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| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098118
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2 | PDB
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| n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098115
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1 | PDB
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| n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase with hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098125
(CHEMBL355195 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C47H62N4O12/c1-28-22-34-42(49-16-9-7-8-10-19-61-32-14-15-33-36(52)27-41(62-39(33)25-32)51-17-20-60-21-18-51)37(53)26-35(44(34)55)50-46(56)29(2)12-11-13-38(58-5)45(63-47(48)57)31(4)24-30(3)43(54)40(23-28)59-6/h11-16,24-28,30,38,40,43,45,53-55H,7-10,17-23H2,1-6H3,(H2,48,57)(H,50,56)/b13-11?,29-12?,31-24+,49-16?/t28-,30+,38+,40+,43-,45+/m1/s1 | PDB
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| n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098115
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1 | PDB
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| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098119
(CHEMBL422731 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCOCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H60N4O13/c1-26-21-32-40(48-13-16-59-19-20-61-36-12-11-31-34(51)25-39(62-44(31)30(36)5)50-14-17-60-18-15-50)35(52)24-33(42(32)54)49-45(55)27(2)9-8-10-37(57-6)43(63-46(47)56)29(4)23-28(3)41(53)38(22-26)58-7/h8-13,23-26,28,37-38,41,43,52-54H,14-22H2,1-7H3,(H2,47,56)(H,49,55)/b10-8?,27-9?,29-23+,48-13?/t26-,28+,37+,38+,41-,43+/m1/s1 | PDB
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| n/a | n/a | 1.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098114
(CHEMBL366755 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCC#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H56N4O11/c1-27-22-33-40(48-17-9-7-8-13-31-14-11-15-32-35(51)26-39(60-44(31)32)50-18-20-59-21-19-50)36(52)25-34(42(33)54)49-45(55)28(2)12-10-16-37(57-5)43(61-46(47)56)30(4)24-29(3)41(53)38(23-27)58-6/h10-12,14-17,24-27,29,37-38,41,43,52-54H,7,9,18-23H2,1-6H3,(H2,47,56)(H,49,55)/b16-10?,28-12?,30-24+,48-17?/t27-,29+,37+,38+,41-,43+/m1/s1 | PDB
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| n/a | n/a | 1.34E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098123
(CHEMBL366637 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C45H58N4O12/c1-26-20-32-40(47-14-7-8-17-59-30-12-13-31-34(50)25-39(60-37(31)23-30)49-15-18-58-19-16-49)35(51)24-33(42(32)53)48-44(54)27(2)10-9-11-36(56-5)43(61-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h9-14,22-26,28,36,38,41,43,51-53H,7-8,15-21H2,1-6H3,(H2,46,55)(H,48,54)/b11-9?,27-10?,29-22+,47-14?/t26-,28+,36+,38+,41-,43+/m1/s1 | PDB
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| n/a | n/a | 1.39E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098116
(CHEMBL173928 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C44H56N4O12/c1-25-19-31-39(46-13-8-16-58-29-11-12-30-33(49)24-38(59-36(30)22-29)48-14-17-57-18-15-48)34(50)23-32(41(31)52)47-43(53)26(2)9-7-10-35(55-5)42(60-44(45)54)28(4)21-27(3)40(51)37(20-25)56-6/h7,9-13,21-25,27,35,37,40,42,50-52H,8,14-20H2,1-6H3,(H2,45,54)(H,47,53)/b10-7?,26-9?,28-21+,46-13?/t25-,27+,35+,37+,40-,42+/m1/s1 | PDB
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| n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50098122
(CHEMBL424579 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCOCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C45H58N4O13/c1-26-20-32-40(47-12-15-58-18-19-60-30-10-11-31-34(50)25-39(61-37(31)23-30)49-13-16-59-17-14-49)35(51)24-33(42(32)53)48-44(54)27(2)8-7-9-36(56-5)43(62-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h7-12,22-26,28,36,38,41,43,51-53H,13-21H2,1-6H3,(H2,46,55)(H,48,54)/b9-7?,27-8?,29-22+,47-12?/t26-,28+,36+,38+,41-,43+/m1/s1 | PDB
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| n/a | n/a | 3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM15359
((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 |r,w:16.16,38.39,t:28| 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 | PDB
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| PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098124
(CHEMBL173055 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C50H68N4O12/c1-30-25-36-44(52-19-12-10-8-9-11-13-22-64-40-18-17-35-38(55)29-43(65-48(35)34(40)5)54-20-23-63-24-21-54)39(56)28-37(46(36)58)53-49(59)31(2)15-14-16-41(61-6)47(66-50(51)60)33(4)27-32(3)45(57)42(26-30)62-7/h14-19,27-30,32,41-42,45,47,56-58H,8-13,20-26H2,1-7H3,(H2,51,60)(H,53,59)/b16-14?,31-15?,33-27+,52-19?/t30-,32+,41+,42+,45-,47+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098115
(CHEMBL262054 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H60N4O12/c1-27-21-33-41(48-15-8-7-9-18-60-31-13-14-32-35(51)26-40(61-38(32)24-31)50-16-19-59-20-17-50)36(52)25-34(43(33)54)49-45(55)28(2)11-10-12-37(57-5)44(62-46(47)56)30(4)23-29(3)42(53)39(22-27)58-6/h10-15,23-27,29,37,39,42,44,52-54H,7-9,16-22H2,1-6H3,(H2,47,56)(H,49,55)/b12-10?,28-11?,30-23+,48-15?/t27-,29+,37+,39+,42-,44+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098125
(CHEMBL355195 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C47H62N4O12/c1-28-22-34-42(49-16-9-7-8-10-19-61-32-14-15-33-36(52)27-41(62-39(33)25-32)51-17-20-60-21-18-51)37(53)26-35(44(34)55)50-46(56)29(2)12-11-13-38(58-5)45(63-47(48)57)31(4)24-30(3)43(54)40(23-28)59-6/h11-16,24-28,30,38,40,43,45,53-55H,7-10,17-23H2,1-6H3,(H2,48,57)(H,50,56)/b13-11?,29-12?,31-24+,49-16?/t28-,30+,38+,40+,43-,45+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098123
(CHEMBL366637 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C45H58N4O12/c1-26-20-32-40(47-14-7-8-17-59-30-12-13-31-34(50)25-39(60-37(31)23-30)49-15-18-58-19-16-49)35(51)24-33(42(32)53)48-44(54)27(2)10-9-11-36(56-5)43(61-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h9-14,22-26,28,36,38,41,43,51-53H,7-8,15-21H2,1-6H3,(H2,46,55)(H,48,54)/b11-9?,27-10?,29-22+,47-14?/t26-,28+,36+,38+,41-,43+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098118
((2S,4R)-4-Mercapto-2-(2,4,5-trifluoro-benzyloxymet...)Show InChI InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098117
(CHEMBL366754 | Carbamic acid 13-hydroxy-8,14-dimet...)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#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:39.41,16.16,t:28| Show InChI InChI=1S/C44H52N4O11/c1-25-20-31-38(46-15-9-12-29-11-8-13-30-33(49)24-37(58-42(29)30)48-16-18-57-19-17-48)34(50)23-32(40(31)52)47-43(53)26(2)10-7-14-35(55-5)41(59-44(45)54)28(4)22-27(3)39(51)36(21-25)56-6/h7-8,10-11,13-15,22-25,27,35-36,39,41,50-52H,16-21H2,1-6H3,(H2,45,54)(H,47,53)/b14-7?,26-10?,28-22+,46-15?/t25-,27+,35+,36+,39-,41+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098119
(CHEMBL422731 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCOCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H60N4O13/c1-26-21-32-40(48-13-16-59-19-20-61-36-12-11-31-34(51)25-39(62-44(31)30(36)5)50-14-17-60-18-15-50)35(52)24-33(42(32)54)49-45(55)27(2)9-8-10-37(57-6)43(63-46(47)56)29(4)23-28(3)41(53)38(22-26)58-7/h8-13,23-26,28,37-38,41,43,52-54H,14-22H2,1-7H3,(H2,47,56)(H,49,55)/b10-8?,27-9?,29-23+,48-13?/t26-,28+,37+,38+,41-,43+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098121
(6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3...)Show SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC)C3=O |t:16| Show InChI InChI=1S/C23H24O8/c1-22-7-10(20(26)29-4)16-15(12(22)5-6-13(22)24)18(25)19-17-11(8-30-19)21(27)31-14(9-28-3)23(16,17)2/h8,10,12,14H,5-7,9H2,1-4H3/t10-,12?,14-,22+,23-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098122
(CHEMBL424579 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCOCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C45H58N4O13/c1-26-20-32-40(47-12-15-58-18-19-60-30-10-11-31-34(50)25-39(61-37(31)23-30)49-13-16-59-17-14-49)35(51)24-33(42(32)53)48-44(54)27(2)8-7-9-36(56-5)43(62-45(46)55)29(4)22-28(3)41(52)38(21-26)57-6/h7-12,22-26,28,36,38,41,43,51-53H,13-21H2,1-6H3,(H2,46,55)(H,48,54)/b9-7?,27-8?,29-22+,47-12?/t26-,28+,36+,38+,41-,43+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098120
(CHEMBL263287 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCCCCCOc1ccc2c(oc(cc2=O)N2CCOCC2)c1C |w:16.16,39.41,t:28| Show InChI InChI=1S/C49H66N4O12/c1-29-24-35-43(51-18-11-9-8-10-12-21-63-39-17-16-34-37(54)28-42(64-47(34)33(39)5)53-19-22-62-23-20-53)38(55)27-36(45(35)57)52-48(58)30(2)14-13-15-40(60-6)46(65-49(50)59)32(4)26-31(3)44(56)41(25-29)61-7/h13-18,26-29,31,40-41,44,46,55-57H,8-12,19-25H2,1-7H3,(H2,50,59)(H,52,58)/b15-13?,30-14?,32-26+,51-18?/t29-,31+,40+,41+,44-,46+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 4.60E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM15359
((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 |r,w:16.16,38.39,t:28| 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 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098116
(CHEMBL173928 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCOc1ccc2c(c1)oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C44H56N4O12/c1-25-19-31-39(46-13-8-16-58-29-11-12-30-33(49)24-38(59-36(30)22-29)48-14-17-57-18-15-48)34(50)23-32(41(31)52)47-43(53)26(2)9-7-10-35(55-5)42(60-44(45)54)28(4)21-27(3)40(51)37(20-25)56-6/h7,9-13,21-25,27,35,37,40,42,50-52H,8,14-20H2,1-6H3,(H2,45,54)(H,47,53)/b10-7?,26-9?,28-21+,46-13?/t25-,27+,35+,37+,40-,42+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | n/a | 2.60E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50098114
(CHEMBL366755 | Carbamic acid 13-hydroxy-8,14-dimet...)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=CCCC#Cc1cccc2c1oc(cc2=O)N1CCOCC1 |w:16.16,39.41,t:28| Show InChI InChI=1S/C46H56N4O11/c1-27-22-33-40(48-17-9-7-8-13-31-14-11-15-32-35(51)26-39(60-44(31)32)50-18-20-59-21-19-50)36(52)25-34(42(33)54)49-45(55)28(2)12-10-16-37(57-5)43(61-46(47)56)30(4)24-29(3)41(53)38(23-27)58-6/h10-12,14-17,24-27,29,37-38,41,43,52-54H,7,9,18-23H2,1-6H3,(H2,47,56)(H,49,55)/b16-10?,28-12?,30-24+,48-17?/t27-,29+,37+,38+,41-,43+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Department of Molecular Oncogenesis
Curated by ChEMBL
| Assay Description
Competitive binding towards Heat shock protein HSP 90-alpha |
Bioorg Med Chem Lett 11: 909-13 (2001)
BindingDB Entry DOI: 10.7270/Q2NV9HJX |
More data for this
Ligand-Target Pair | |
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