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Articleid 50029525

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
DNA topoisomerase 1


(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 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation

Bioorg Med Chem Lett 5: 2129-2132 (1995)


Article DOI: 10.1016/0960-894X(95)00360-6
BindingDB Entry DOI: 10.7270/Q20Z7379
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50285229
PNG
(7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc5ocnc5cc4cc3Cn1c2=O
Show InChI InChI=1S/C21H15N3O5/c1-2-21(27)13-5-16-18-11(7-24(16)19(25)12(13)8-28-20(21)26)3-10-4-15-17(29-9-22-15)6-14(10)23-18/h3-6,9,27H,2,7-8H2,1H3/t21-/m0/s1
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Article
n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation

Bioorg Med Chem Lett 5: 2129-2132 (1995)


Article DOI: 10.1016/0960-894X(95)00360-6
BindingDB Entry DOI: 10.7270/Q20Z7379
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(Homo sapiens (Human))		BDBM50285230
PNG
((S)-9-Amino-4-ethyl-4,8-dihydroxy-1,12-dihydro-4H-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(O)c(N)cc4cc3Cn1c2=O
Show InChI InChI=1S/C20H17N3O5/c1-2-20(27)12-5-15-17-10(3-9-4-13(21)16(24)6-14(9)22-17)7-23(15)18(25)11(12)8-28-19(20)26/h3-6,24,27H,2,7-8,21H2,1H3/t20-/m0/s1
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antibodypedia
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Article
n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation

Bioorg Med Chem Lett 5: 2129-2132 (1995)


Article DOI: 10.1016/0960-894X(95)00360-6
BindingDB Entry DOI: 10.7270/Q20Z7379
More data for this
Ligand-Target Pair
DNA topoisomerase 1


(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 |r|
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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Article
n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit calf thymus topoisomerase I when assayed in the cleavable complex formation

Bioorg Med Chem Lett 5: 2129-2132 (1995)


Article DOI: 10.1016/0960-894X(95)00360-6
BindingDB Entry DOI: 10.7270/Q20Z7379
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%