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143 similar compounds to monomer 50008923

Compile data set for download or QSAR
Wt: 441.8
BDBM46549
Wt: 641.1
BDBM51762
Wt: 456.8
BDBM87323
Wt: 364.3
BDBM50008922
Purchase
Wt: 421.4
BDBM50008935
Purchase
Wt: 363.3
BDBM50008936
Purchase
Wt: 518.2
BDBM50033771
Wt: 478.4
BDBM50033772
Wt: 410.3
BDBM50033775
Wt: 428.3
BDBM50033783
Wt: 450.3
BDBM50033784
Wt: 410.3
BDBM50033789
Wt: 410.3
BDBM50033795
Wt: 392.3
BDBM50033796
Wt: 406.3
BDBM50033798
Displayed 1 to 15 (of 143 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 46549,51762,87323,50008922,50008935,50008936,50033771,50033772,50033775,50033783,50033784,50033789,50033795,50033796,50033798   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM46549
PNG
(Glycine, 4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1...)
Show SMILES Cl.CCC1(OC(=O)CN)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C22H19N3O5.ClH/c1-2-22(30-18(26)9-23)15-8-17-19-13(7-12-5-3-4-6-16(12)24-19)10-25(17)20(27)14(15)11-29-21(22)28;/h3-8H,2,9-11,23H2,1H3;1H
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n/an/an/an/a>5.57E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2XG9PJP
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/an/a 26.5n/an/an/an/an/a



Universita di Salerno

Curated by ChEMBL


Assay Description
Binding affinity to topoisomerase 1


J Nat Prod 74: 1401-7 (2011)


Article DOI: 10.1021/np100935s
BindingDB Entry DOI: 10.7270/Q20V8DSJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51762
PNG
(IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...)
Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1
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n/an/a 651n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Michael McNeil, Colorado State Universi...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2TD9VRT
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
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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Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens (Human))
BDBM87323
PNG
(9-Glycineamido-20(S)-camptothecin.HCl | MLS0007568...)
Show SMILES Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5.ClH/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);1H/t22-;/m0./s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens (Human))
BDBM51762
PNG
(IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...)
Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1
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n/an/a 1.52E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87323
PNG
(9-Glycineamido-20(S)-camptothecin.HCl | MLS0007568...)
Show SMILES Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5.ClH/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);1H/t22-;/m0./s1
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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM51762
PNG
(IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...)
Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM87323
PNG
(9-Glycineamido-20(S)-camptothecin.HCl | MLS0007568...)
Show SMILES Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5.ClH/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);1H/t22-;/m0./s1
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n/an/a 3.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM51762
PNG
(IRINOTECAN HCl )trihydrate) | MLS001401366 | SMR00...)
Show SMILES O.Cl.CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C33H38N4O6.ClH.H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;1H2/t33-;;/m0../s1
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n/an/a 2.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens (Human))
BDBM87323
PNG
(9-Glycineamido-20(S)-camptothecin.HCl | MLS0007568...)
Show SMILES Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5.ClH/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);1H/t22-;/m0./s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens (Human))
BDBM87323
PNG
(9-Glycineamido-20(S)-camptothecin.HCl | MLS0007568...)
Show SMILES Cl.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cccc(NC(=O)CN)c4cc3Cn1c2=O
Show InChI InChI=1S/C22H20N4O5.ClH/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);1H/t22-;/m0./s1
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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator


(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/an/an/a>5.00E+4n/an/an/an/a



Southern Research Institute

Curated by PubChem BioAssay




PubChem Bioassay (2016)


BindingDB Entry DOI: 10.7270/Q2CZ35ZF
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033771
PNG
(4-Ethyl-4-hydroxy-10-iodo-3,13-dioxo-3,4,12,13-tet...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(I)c4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H15IN2O6/c1-2-21(29)11-6-14-17-9(7-24(14)18(25)10(11)8-30-20(21)28)15(19(26)27)16-12(22)4-3-5-13(16)23-17/h3-6,29H,2,7-8H2,1H3,(H,26,27)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033772
PNG
(CHEMBL354432 | ethyl 8-ethyl-8-hydroxy-9,12-dioxo-...)
Show SMILES CCOC(=O)c1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2cc3OCCOc3cc12
Show InChI InChI=1S/C25H22N2O8/c1-3-25(31)15-8-17-21-13(10-27(17)22(28)14(15)11-35-24(25)30)20(23(29)32-4-2)12-7-18-19(9-16(12)26-21)34-6-5-33-18/h7-9,31H,3-6,10-11H2,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033775
PNG
((R)-4-Ethyl-9-fluoro-4-hydroxy-3,13-dioxo-3,4,12,1...)
Show SMILES CC[C@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(F)cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H15FN2O6/c1-2-21(29)13-6-15-17-11(7-24(15)18(25)12(13)8-30-20(21)28)16(19(26)27)10-5-9(22)3-4-14(10)23-17/h3-6,29H,2,7-8H2,1H3,(H,26,27)/t21-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033783
PNG
(4-Ethyl-8,9-difluoro-4-hydroxy-3,13-dioxo-3,4,12,1...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(F)cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H14F2N2O6/c1-2-21(30)11-4-15-17-9(6-25(15)18(26)10(11)7-31-20(21)29)16(19(27)28)8-3-12(22)13(23)5-14(8)24-17/h3-5,30H,2,6-7H2,1H3,(H,27,28)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033784
PNG
(8-ethyl-8-hydroxy-9,12-dioxo-2,3,8,9,12,14-hexahyd...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5OCCOc5cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C23H18N2O8/c1-2-23(30)13-6-15-19-11(8-25(15)20(26)12(13)9-33-22(23)29)18(21(27)28)10-5-16-17(7-14(10)24-19)32-4-3-31-16/h5-7,30H,2-4,8-9H2,1H3,(H,27,28)
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n/an/a 2.41E+4n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033789
PNG
(4-Ethyl-9-fluoro-4-hydroxy-3,13-dioxo-3,4,12,13-te...)
Show SMILES CCC1(O)C(=O)OCc2c1cc1-c3nc4ccc(F)cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H15FN2O6/c1-2-21(29)13-6-15-17-11(7-24(15)18(25)12(13)8-30-20(21)28)16(19(26)27)10-5-9(22)3-4-14(10)23-17/h3-6,29H,2,7-8H2,1H3,(H,26,27)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033796
PNG
((R)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahy...)
Show SMILES CC[C@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H16N2O6/c1-2-21(28)13-7-15-17-11(8-23(15)18(24)12(13)9-29-20(21)27)16(19(25)26)10-5-3-4-6-14(10)22-17/h3-7,28H,2,8-9H2,1H3,(H,25,26)/t21-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033795
PNG
((S)-4-Ethyl-9-fluoro-4-hydroxy-3,13-dioxo-3,4,12,1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(F)cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C21H15FN2O6/c1-2-21(29)13-6-15-17-11(7-24(15)18(25)12(13)8-30-20(21)28)16(19(26)27)10-5-9(22)3-4-14(10)23-17/h3-6,29H,2,7-8H2,1H3,(H,26,27)/t21-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50033798
PNG
((R)-4-Ethyl-4-hydroxy-9-methyl-3,13-dioxo-3,4,12,1...)
Show SMILES CC[C@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(C)cc4c(C(O)=O)c3Cn1c2=O
Show InChI InChI=1S/C22H18N2O6/c1-3-22(29)14-7-16-18-12(8-24(16)19(25)13(14)9-30-21(22)28)17(20(26)27)11-6-10(2)4-5-15(11)23-18/h4-7,29H,3,8-9H2,1-2H3,(H,26,27)/t22-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against topoisomerase I obtained from calf thymus


J Med Chem 38: 906-11 (1995)


Article DOI: 10.1021/jm00006a008
BindingDB Entry DOI: 10.7270/Q2XG9Q55
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 1.03E+3n/an/an/an/an/an/a



Glaxo Research Institute

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)


J Med Chem 38: 395-401 (1995)


Article DOI: 10.1021/jm00003a001
BindingDB Entry DOI: 10.7270/Q2F47N67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 1.10E+3n/an/an/an/an/an/a



Glaxo Wellcome Research Institute

Curated by ChEMBL


Assay Description
Average concentration of compound to cause 50% inhibition of topoisomerase-I isolated from calf thymus


J Med Chem 39: 713-9 (1996)


Article DOI: 10.1021/jm950507y
BindingDB Entry DOI: 10.7270/Q2416W41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Mus musculus)
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 2.00E+4n/an/an/an/an/an/a



Life Science Research Center

Curated by ChEMBL


Assay Description
Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay


J Med Chem 44: 1594-602 (2001)


Article DOI: 10.1021/jm0004751
BindingDB Entry DOI: 10.7270/Q2C828KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 4.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of topoisomerase I.


Bioorg Med Chem Lett 6: 671-674 (1996)


Article DOI: 10.1016/0960-894X(96)00083-2
BindingDB Entry DOI: 10.7270/Q2T153MM
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 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min


Bioorg Med Chem Lett 7: 847-850 (1997)


Article DOI: 10.1016/S0960-894X(97)00105-4
BindingDB Entry DOI: 10.7270/Q2T43T3V
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(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>3.00E+3n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay


Bioorg Med Chem Lett 20: 6426-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.083
BindingDB Entry DOI: 10.7270/Q2HX1CXM
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(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 60n/an/an/an/an/an/a



Piramal Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay


Bioorg Med Chem Lett 20: 6426-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.083
BindingDB Entry DOI: 10.7270/Q2HX1CXM
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))
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)
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 1.08E+3n/an/an/an/an/an/a



Glaxo Inc.

Curated by ChEMBL


Assay Description
In vitro fragmentation of DNA in the presence of excess calf thymus topoisomerase.


J Med Chem 38: 1106-18 (1995)


Article DOI: 10.1021/jm00007a008
BindingDB Entry DOI: 10.7270/Q2X067P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 50n/an/an/an/an/an/a



deCODE BioStructures

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase I-DNA complex in trapping assay


J Med Chem 48: 2336-45 (2005)


Article DOI: 10.1021/jm049146p
BindingDB Entry DOI: 10.7270/Q2CF9QVT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Multidrug and toxin extrusion protein 2


(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 8.60E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(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 1.30E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Solute carrier family 22 member 2


(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 6.10E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
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/an/an/a 54n/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase-1 in human U251 cells assessed as inhibition of hypoxia-induced HIF-1alpha accumulation in nuclear extract after 6 to 24 ...


Eur J Med Chem 49: 24-40 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.033
BindingDB Entry DOI: 10.7270/Q26D5V4N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/an/a 71.3n/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase-1 in human U251 cells assessed as inhibition of HIF-1-mediated hypoxia-induced VEGF expression after 24 hrs by luciferase...


Eur J Med Chem 49: 24-40 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.033
BindingDB Entry DOI: 10.7270/Q26D5V4N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM46549
PNG
(Glycine, 4-ethyl-3,4,12,14-tetrahydro-3,14-dioxo-1...)
Show SMILES Cl.CCC1(OC(=O)CN)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
Show InChI InChI=1S/C22H19N3O5.ClH/c1-2-22(30-18(26)9-23)15-8-17-19-13(7-12-5-3-4-6-16(12)24-19)10-25(17)20(27)14(15)11-29-21(22)28;/h3-8H,2,9-11,23H2,1H3;1H
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n/an/an/an/a>5.57E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2SQ8XTZ
More data for this
Ligand-Target Pair