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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'manikumar' and Initial = 'g'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 0.0540n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50222089
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(4-acetylphenyl)-5-et...)
Show SMILES CCC1=N[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@H](C[C@]23C)c2ccc(cc2)C(C)=O)C(=C)O1
Show InChI InChI=1S/C31H35NO3/c1-5-28-32-31(19(3)35-28)15-14-27-25-12-10-22-16-23(34)11-13-24(22)29(25)26(17-30(27,31)4)21-8-6-20(7-9-21)18(2)33/h6-9,16,25-27H,3,5,10-15,17H2,1-2,4H3/t25-,26+,27-,30-,31+/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222091
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(4-acetylphenyl)-5,15...)
Show SMILES CC(=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C30H33NO3/c1-17(32)20-5-7-21(8-6-20)26-16-29(4)27(13-14-30(29)18(2)34-19(3)31-30)25-11-9-22-15-23(33)10-12-24(22)28(25)26/h5-8,15,25-27H,2,9-14,16H2,1,3-4H3/t25-,26+,27-,29-,30+/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222086
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C30H36N2O2/c1-18-30(31-19(2)34-18)15-14-27-25-12-8-21-16-23(33)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)32(4)5/h6-7,9-10,16,25-27H,1,8,11-15,17H2,2-5H3/t25-,26+,27-,29-,30+/m0/s1
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n/an/a 0.630n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222092
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CCC1=N[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@H](C[C@]23C)c2ccc(cc2)N(C)C)C(=C)O1
Show InChI InChI=1S/C31H38N2O2/c1-6-28-32-31(19(2)35-28)16-15-27-25-13-9-21-17-23(34)12-14-24(21)29(25)26(18-30(27,31)3)20-7-10-22(11-8-20)33(4)5/h7-8,10-11,17,25-27H,2,6,9,12-16,18H2,1,3-5H3/t25-,26+,27-,30-,31+/m0/s1
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n/an/a 0.980n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222088
PNG
((3S,10'S,11'S,15'S,17'R)-5-ethyl-17'-(3-fluoro-4-m...)
Show SMILES CCC1=N[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@H](C[C@]23C)c2ccc(OC)c(F)c2)C(=C)O1
Show InChI InChI=1S/C30H34FNO3/c1-5-27-32-30(17(2)35-27)13-12-24-22-9-6-18-14-20(33)8-10-21(18)28(22)23(16-29(24,30)3)19-7-11-26(34-4)25(31)15-19/h7,11,14-15,22-24H,2,5-6,8-10,12-13,16H2,1,3-4H3/t22-,23+,24-,29-,30+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222087
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(3-fluoro-4-methoxyph...)
Show SMILES COc1ccc(cc1F)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C29H32FNO3/c1-16-29(31-17(2)34-16)12-11-24-22-8-5-18-13-20(32)7-9-21(18)27(22)23(15-28(24,29)3)19-6-10-26(33-4)25(30)14-19/h6,10,13-14,22-24H,1,5,7-9,11-12,15H2,2-4H3/t22-,23+,24-,28-,29+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50222085
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=COC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C29H34N2O2/c1-18-29(30-17-33-18)14-13-26-24-11-7-20-15-22(32)10-12-23(20)27(24)25(16-28(26,29)2)19-5-8-21(9-6-19)31(3)4/h5-6,8-9,15,17,24-26H,1,7,10-14,16H2,2-4H3/t24-,25+,26-,28-,29+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222092
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CCC1=N[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@H](C[C@]23C)c2ccc(cc2)N(C)C)C(=C)O1
Show InChI InChI=1S/C31H38N2O2/c1-6-28-32-31(19(2)35-28)16-15-27-25-13-9-21-17-23(34)12-14-24(21)29(25)26(18-30(27,31)3)20-7-10-22(11-8-20)33(4)5/h7-8,10-11,17,25-27H,2,6,9,12-16,18H2,1,3-5H3/t25-,26+,27-,30-,31+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50036133
PNG
(7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045377
PNG
((20R)-7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50422003
PNG
(CHEMBL10741)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(C)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H18N2O4/c1-3-21(26)15-8-17-18-12(7-13-11(2)5-4-6-16(13)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406999
PNG
(CHEMBL2114243)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H17N3O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8,22H2,1H3/t21-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045368
PNG
((20S)-15-chloro-7-ethyl-7-hydroxy-7,8,11,13-tetrah...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c(Cl)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H15ClN2O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8H2,1H3
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n/an/a 61n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Homo sapiens (Human))
BDBM50045377
PNG
((20R)-7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3
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n/an/a 67n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Homo sapiens (Human))
BDBM50045381
PNG
((20R)-15-amino-7-ethyl-7-hydroxy-7,8,11,13-tetrahy...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H17N3O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8,22H2,1H3
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n/an/a 69n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045381
PNG
((20R)-15-amino-7-ethyl-7-hydroxy-7,8,11,13-tetrahy...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H17N3O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8,22H2,1H3
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n/an/a 76n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50222090
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(4-acetylphenyl)-15'-...)
Show SMILES CC(=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=COC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C29H31NO3/c1-17(31)19-4-6-20(7-5-19)25-15-28(3)26(12-13-29(28)18(2)33-16-30-29)24-10-8-21-14-22(32)9-11-23(21)27(24)25/h4-7,14,16,24-26H,2,8-13,15H2,1,3H3/t24-,25+,26-,28-,29+/m0/s1
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n/an/a 82n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activi...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222086
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C30H36N2O2/c1-18-30(31-19(2)34-18)15-14-27-25-12-8-21-16-23(33)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)32(4)5/h6-7,9-10,16,25-27H,1,8,11-15,17H2,2-5H3/t25-,26+,27-,29-,30+/m0/s1
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n/an/a 82n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50407001
PNG
(CHEMBL2114244)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(Cl)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H15ClN2O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045383
PNG
((20S)-9,10-Dichloro-4-ethyl-4-hydroxy-1,12-dihydro...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(Cl)c(Cl)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H14Cl2N2O4/c1-2-20(27)12-6-15-17-9(5-10-14(23-17)4-3-13(21)16(10)22)7-24(15)18(25)11(12)8-28-19(20)26/h3-6,27H,2,7-8H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008936
PNG
((S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-o...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008922
PNG
((20S)-4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045398
PNG
((20S)-9-Bromo-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(Br)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H15BrN2O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3
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n/an/a 130n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406990
PNG
(CHEMBL102252)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(N)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406995
PNG
(CHEMBL2115019)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(Cl)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H15ClN2O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406997
PNG
(CHEMBL2114245)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c([N+]([O-])=O)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H15N3O8/c1-2-21(27)12-4-14-16-9(6-23(14)19(25)11(12)7-30-20(21)26)3-10-13(22-16)5-15-18(32-8-31-15)17(10)24(28)29/h3-5,27H,2,6-8H2,1H3/t21-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045369
PNG
((20S)-4-Ethyl-10-fluoro-4-hydroxy-1,12-dihydro-4H-...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(F)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H15FN2O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3
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n/an/a 160n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045375
PNG
((20RS)-10-Chloro-4-ethyl-4-hydroxy-1,12-dihydro-4H...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(Cl)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H15ClN2O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3
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n/an/a 190n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222089
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(4-acetylphenyl)-5-et...)
Show SMILES CCC1=N[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@H](C[C@]23C)c2ccc(cc2)C(C)=O)C(=C)O1
Show InChI InChI=1S/C31H35NO3/c1-5-28-32-31(19(3)35-28)15-14-27-25-12-10-22-16-23(34)11-13-24(22)29(25)26(17-30(27,31)4)21-8-6-20(7-9-21)18(2)33/h6-9,16,25-27H,3,5,10-15,17H2,1-2,4H3/t25-,26+,27-,30-,31+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045379
PNG
((20RS)-7-ethyl-7-hydroxy-15-nitro-7,8,11,13-tetrah...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c([N+]([O-])=O)c4cc3Cn1c2=O
Show InChI InChI=1S/C21H15N3O8/c1-2-21(27)12-4-14-16-9(6-23(14)19(25)11(12)7-30-20(21)26)3-10-13(22-16)5-15-18(32-8-31-15)17(10)24(28)29/h3-5,27H,2,6-8H2,1H3
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n/an/a 220n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045360
PNG
((20RS)-1N-(7-ethyl-7-hydroxy-8,11-dioxo-7,8,11,13-...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCOc5c(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C23H20N4O7/c1-2-23(31)13-4-15-18-10(7-27(15)21(29)12(13)8-32-22(23)30)3-11-14(25-18)5-16-20(34-9-33-16)19(11)26-17(28)6-24/h3-5,31H,2,6-9,24H2,1H3,(H,26,28)
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n/an/a 260n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406991
PNG
(CHEMBL2115014)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(C)cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H18N2O4/c1-3-21(26)15-8-17-18-13(7-12-6-11(2)4-5-16(12)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045392
PNG
((20S)-4-Ethyl-9-fluoro-4-hydroxy-1,12-dihydro-4H-2...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(F)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H15FN2O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9H2,1H3
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n/an/a 370n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Homo sapiens (Human))
BDBM50045362
PNG
((20RS)-7-ethyl-8,11-dioxo-7,8,11,13-tetrahydro-10H...)
Show SMILES CCC1(OC(=O)CN)C(=O)OCc2c1cc1-c3nc4cc5OCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C23H19N3O7/c1-2-23(33-19(27)7-24)14-5-16-20-12(8-26(16)21(28)13(14)9-30-22(23)29)3-11-4-17-18(32-10-31-17)6-15(11)25-20/h3-6H,2,7-10,24H2,1H3
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n/an/a 430n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045367
PNG
((20RS)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3
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n/an/a 440n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222091
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(4-acetylphenyl)-5,15...)
Show SMILES CC(=O)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C30H33NO3/c1-17(32)20-5-7-21(8-6-20)26-16-29(4)27(13-14-30(29)18(2)34-19(3)31-30)25-11-9-22-15-23(33)10-12-24(22)28(25)26/h5-8,15,25-27H,2,9-14,16H2,1,3-4H3/t25-,26+,27-,29-,30+/m0/s1
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RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045393
PNG
((20RS)-8-ethyl-8-hydroxy-2,3,8,9,12,14-hexahydro-1...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C22H18N2O6/c1-2-22(27)14-7-16-19-12(9-24(16)20(25)13(14)10-30-21(22)26)5-11-6-17-18(8-15(11)23-19)29-4-3-28-17/h5-8,27H,2-4,9-10H2,1H3
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n/an/a 470n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222085
PNG
((3S,10'S,11'S,15'S,17'R)-17'-[4-(dimethylamino)phe...)
Show SMILES CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=COC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C29H34N2O2/c1-18-29(30-17-33-18)14-13-26-24-11-7-20-15-22(32)10-12-23(20)27(24)25(16-28(26,29)2)19-5-8-21(9-6-19)31(3)4/h5-6,8-9,15,17,24-26H,1,7,10-14,16H2,2-4H3/t24-,25+,26-,28-,29+/m0/s1
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n/an/a 540n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045390
PNG
((20RS)-sodium 2-hydroxy-2-(8-hydroxymethyl-9-oxo-9...)
Show SMILES CCC(O)(C([O-])=O)c1cc2-c3nc4cc5OCOc5cc4cc3Cn2c(=O)c1CO
Show InChI InChI=1S/C21H18N2O7/c1-2-21(28,20(26)27)13-5-15-18-11(7-23(15)19(25)12(13)8-24)3-10-4-16-17(30-9-29-16)6-14(10)22-18/h3-6,24,28H,2,7-9H2,1H3,(H,26,27)/p-1
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n/an/a 550n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Homo sapiens (Human))
BDBM50045384
PNG
((20RS)-2-Amino-N-(4-ethyl-4-hydroxy-3,13-dioxo-3,4...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5/c1-2-22(30)14-7-17-19-11(9-26(17)20(28)13(14)10-31-21(22)29)6-12-15(24-18(27)8-23)4-3-5-16(12)25-19/h3-7,30H,2,8-10,23H2,1H3,(H,24,27)
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n/an/a 570n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406993
PNG
(CHEMBL2115022)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(cc4cc3Cn1c2=O)[N+]([O-])=O
Show InChI InChI=1S/C20H15N3O6/c1-2-20(26)14-7-16-17-11(8-22(16)18(24)13(14)9-29-19(20)25)5-10-6-12(23(27)28)3-4-15(10)21-17/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50222087
PNG
((3S,10'S,11'S,15'S,17'R)-17'-(3-fluoro-4-methoxyph...)
Show SMILES COc1ccc(cc1F)[C@H]1C[C@@]2(C)[C@@H](CC[C@]22N=C(C)OC2=C)[C@@H]2CCC3=CC(=O)CCC3=C12
Show InChI InChI=1S/C29H32FNO3/c1-16-29(31-17(2)34-16)12-11-24-22-8-5-18-13-20(32)7-9-21(18)27(22)23(15-28(24,29)3)19-6-10-26(33-4)25(30)14-19/h6,10,13-14,22-24H,1,5,7-9,11-12,15H2,2-4H3/t22-,23+,24-,28-,29+/m0/s1
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n/an/a 660n/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor expressed in A549 cells assessed as inhibition of corticoid-induced gene transcription by luciferase r...


Bioorg Med Chem Lett 17: 5754-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.064
BindingDB Entry DOI: 10.7270/Q2Z03905
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Homo sapiens (Human))
BDBM50045367
PNG
((20RS)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3
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n/an/a 840n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50407000
PNG
(CHEMBL2114241)
Show SMILES CC[C@@](O)(C([O-])=O)c1cc2-c3nc4cc5OCOc5cc4cc3Cn2c(=O)c1CO
Show InChI InChI=1S/C21H18N2O7/c1-2-21(28,20(26)27)13-5-15-18-11(7-23(15)19(25)12(13)8-24)3-10-4-16-17(30-9-29-16)6-14(10)22-18/h3-6,24,28H,2,7-9H2,1H3,(H,26,27)/p-1/t21-/m0/s1
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n/an/a 840n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50406996
PNG
(CHEMBL87791)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(O)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
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n/an/a 870n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50045372
PNG
((20RS)-4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-ox...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(O)c4cc3Cn1c2=O
Show InChI InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
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n/an/a 900n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50008935
PNG
((20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O
Show InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells


J Med Chem 36: 2689-700 (1993)


Article DOI: 10.1021/jm00070a013
BindingDB Entry DOI: 10.7270/Q2KP82RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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