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Compile Data Set for Download or QSAR

Found 20 hits of ic50 for UniProtKB: Q04750   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA topoisomerase I


(Mus musculus)
BDBM50242319
PNG
(4-hydroxysaprothoquinone | CHEMBL453303)
Show SMILES CC(C)C1=Cc2ccc(C)c(CCCC(C)(C)O)c2C(=O)C1=O
Show InChI InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
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n/an/a 800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase 1 extracted from mouse EAC cells assessed as inhibition of Escherichia coli pBR322 relaxation


J Nat Prod 65: 1016-20 (2002)


Article DOI: 10.1021/np010561j
BindingDB Entry DOI: 10.7270/Q26973BZ
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50092821
PNG
((R)-4-Ethyl-4-methyl-1,4a,12,13a-tetrahydro-4H-2-o...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccccc12
Show InChI InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1
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n/an/a 4.00E+3n/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
DNA topoisomerase I


(Mus musculus)
BDBM50099251
PNG
(9,16-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahyd...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc3OCCNc3c12
Show InChI InChI=1S/C24H23N3O5/c1-3-12-13-10-27-17(9-15-14(22(27)28)11-32-23(29)24(15,30)4-2)20(13)26-16-5-6-18-21(19(12)16)25-7-8-31-18/h5-6,9,25,30H,3-4,7-8,10-11H2,1-2H3/t24-/m0/s1
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n/an/a 5.00E+3n/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
DNA topoisomerase I


(Mus musculus)
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 1.20E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA topoisomerase I


(Mus musculus)
BDBM50099248
PNG
(1,9-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydr...)
Show SMILES CCN1CCOc2ccc3nc-4c(Cn5c-4cc4c(COC(=O)[C@]4(O)CC)c5=O)cc3c12
Show InChI InChI=1S/C24H23N3O5/c1-3-24(30)16-10-18-20-13(11-27(18)22(28)15(16)12-32-23(24)29)9-14-17(25-20)5-6-19-21(14)26(4-2)7-8-31-19/h5-6,9-10,30H,3-4,7-8,11-12H2,1-2H3/t24-/m0/s1
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n/an/a 1.20E+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
DNA topoisomerase I


(Mus musculus)
BDBM50099250
PNG
(2-[9-ethyl-9-hydroxy-10,13-dioxo-(9S)-2,3,9,10,13,...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(CC#N)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C24H20N4O5/c1-2-24(31)16-10-18-20-13(11-28(18)22(29)15(16)12-33-23(24)30)9-14-17(26-20)3-4-19-21(14)27(6-5-25)7-8-32-19/h3-4,9-10,31H,2,6-8,11-12H2,1H3/t24-/m0/s1
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n/an/a 1.60E+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
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


(Mus musculus)
BDBM50099246
PNG
(9-ethyl-9-hydroxy-1-methyl-(9S)-2,3,9,10,13,15-hex...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(C)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C23H21N3O5/c1-3-23(29)15-9-17-19-12(10-26(17)21(27)14(15)11-31-22(23)28)8-13-16(24-19)4-5-18-20(13)25(2)6-7-30-18/h4-5,8-9,29H,3,6-7,10-11H2,1-2H3/t23-/m0/s1
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n/an/a 2.10E+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
DNA topoisomerase I


(Mus musculus)
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 4.00E+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


(Mus musculus)
BDBM50099244
PNG
(9-ethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydro-1H...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCNc5c4cc3Cn1c2=O
Show InChI InChI=1S/C22H19N3O5/c1-2-22(28)14-8-16-18-11(9-25(16)20(26)13(14)10-30-21(22)27)7-12-15(24-18)3-4-17-19(12)23-5-6-29-17/h3-4,7-8,23,28H,2,5-6,9-10H2,1H3/t22-/m0/s1
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n/an/a 4.10E+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
DNA topoisomerase I


(Mus musculus)
BDBM50242374
PNG
(CHEMBL505529 | topostatin)
Show SMILES CCCCCCCC(C)CC=C(C)C=CC(=O)C(C)CCC1OC(=O)[C@H](CC(OS(O)(=O)=O)C(N)=O)NC(=O)[C@@H](C)CNC(=O)C(=C)NC(=O)C1C
Show InChI InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/t22?,24?,25-,26?,28-,30?,31?/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081429
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES Cc1cc(O)c2C(=O)C3=CC=C[C@@H](O)[C@]3(Oc2c1)C(N)=O
Show InChI InChI=1S/C15H13NO5/c1-7-5-9(17)12-10(6-7)21-15(14(16)20)8(13(12)19)3-2-4-11(15)18/h2-6,11,17-18H,1H3,(H2,16,20)/t11-,15+/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Ajinomoto Co. Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00440-0
BindingDB Entry DOI: 10.7270/Q2X34XZ8
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081428
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES Cc1cc(O)c2C(=O)C3=CC=C[C@@H](O)[C@]3(Oc2c1)C(=O)NCCO
Show InChI InChI=1S/C17H17NO6/c1-9-7-11(20)14-12(8-9)24-17(16(23)18-5-6-19)10(15(14)22)3-2-4-13(17)21/h2-4,7-8,13,19-21H,5-6H2,1H3,(H,18,23)/t13-,17+/m1/s1
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n/an/a 1.02E+5n/an/an/an/an/an/a



Ajinomoto Co. Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00440-0
BindingDB Entry DOI: 10.7270/Q2X34XZ8
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50099245
PNG
(1-(2-aminoethyl)-9-ethyl-9-hydroxy-(9S)-2,3,9,10,1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc5OCCN(CCN)c5c4cc3Cn1c2=O
Show InChI InChI=1S/C24H24N4O5/c1-2-24(31)16-10-18-20-13(11-28(18)22(29)15(16)12-33-23(24)30)9-14-17(26-20)3-4-19-21(14)27(6-5-25)7-8-32-19/h3-4,9-10,31H,2,5-8,11-12,25H2,1H3/t24-/m0/s1
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n/an/a 1.33E+5n/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
DNA topoisomerase I


(Mus musculus)
BDBM50081427
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
Show InChI InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1
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n/an/a 1.72E+5n/an/an/an/an/an/a



Ajinomoto Co. Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00440-0
BindingDB Entry DOI: 10.7270/Q2X34XZ8
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081426
PNG
((4R,4aS)-4,8-Dihydroxy-6-methyl-9-oxo-4,9-dihydro-...)
Show SMILES CNC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
Show InChI InChI=1S/C16H15NO5/c1-8-6-10(18)13-11(7-8)22-16(15(21)17-2)9(14(13)20)4-3-5-12(16)19/h3-7,12,18-19H,1-2H3,(H,17,21)/t12-,16+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Ajinomoto Co. Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00440-0
BindingDB Entry DOI: 10.7270/Q2X34XZ8
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50081431
PNG
(7,16-dihydroxy-5,14-dimethyl-(1S,13S,16R)-2-oxa-14...)
Show SMILES CN1C2CC=C3C(=O)c4c(O)cc(C)cc4O[C@@]3([C@@H]2O)C1=O
Show InChI InChI=1S/C16H15NO5/c1-7-5-10(18)12-11(6-7)22-16-8(13(12)19)3-4-9(14(16)20)17(2)15(16)21/h3,5-6,9,14,18,20H,4H2,1-2H3/t9?,14-,16+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Ajinomoto Co. Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against topoisomerase I (Topo I) by using relaxation assay


Bioorg Med Chem Lett 9: 2653-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00440-0
BindingDB Entry DOI: 10.7270/Q2X34XZ8
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50164888
PNG
(6-Hydroxy-3-[1-(4-hydroxy-phenyl)-meth-(E)-ylidene...)
Show SMILES Oc1ccc(\C=C2\C(=O)Oc3cc(O)ccc23)cc1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14(12)19-15(13)18/h1-8,16-17H/b13-7+
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n/an/a>4.00E+5n/an/an/an/an/an/a



Kumamoto University

Curated by ChEMBL


Assay Description
Inhibition topoisomerase 1 in mouse NIH/3T3 cells assessed as conversion of supercoiled pBR322 DNA to relaxed form


J Nat Prod 64: 204-7 (2001)


Article DOI: 10.1021/np0004606
BindingDB Entry DOI: 10.7270/Q2W37W21
More data for this
Ligand-Target Pair
DNA topoisomerase I


(Mus musculus)
BDBM50099253
PNG
(9,16-diethyl-9-hydroxy-1-methyl-(9S)-2,3,9,10,13,1...)
Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc3OCCN(C)c3c12
Show InChI InChI=1S/C25H25N3O5/c1-4-13-14-11-28-18(10-16-15(23(28)29)12-33-24(30)25(16,31)5-2)21(14)26-17-6-7-19-22(20(13)17)27(3)8-9-32-19/h6-7,10,31H,4-5,8-9,11-12H2,1-3H3/t25-/m0/s1
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n/an/a 1.60E+6n/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