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Compile Data Set for Download or QSAR

Found 7 hits from Biomedicinal Information Research Center (BIRC)   
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
Histone deacetylase 1


(Homo sapiens (human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 after 30 mins by fluorescence assay


J Nat Prod 75: 285-9 (2012)


Article DOI: 10.1021/np200843k
BindingDB Entry DOI: 10.7270/Q2P84CXR
More data for this
Ligand-Target Pair
Proteasome assembly chaperone 3


(Homo sapiens)
BDBM50316413
PNG
((S)-2-hydroxy-2-(((S,E)-4-(hydroxy((1R,2R,4aS,8aR)...)
Show SMILES CC(C)[C@@](O)(C[C@@H]1N(C)C(=O)C(C(=O)[C@@H]2[C@H](C)C=C[C@@H]3CCCC[C@@H]23)C1=O)C(O)=O
Show InChI InChI=1S/C23H33NO6/c1-12(2)23(30,22(28)29)11-16-19(25)18(21(27)24(16)4)20(26)17-13(3)9-10-14-7-5-6-8-15(14)17/h9-10,12-18,30H,5-8,11H2,1-4H3,(H,28,29)/t13-,14+,15-,16+,17-,18?,23+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of PAC3 homodimerization by protein fragment complementation assay


J Nat Prod 73: 628-31 (2010)


Article DOI: 10.1021/np900788e
BindingDB Entry DOI: 10.7270/Q2M61KD2
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50384889
PNG
(CHEMBL2036061)
Show SMILES CCCC=C(C)c1cc(O)c2C[C@H]3[C@@](C)(CC[C@H]4O[C@H](CC[C@]34C)C(C)(O)C(O)=O)Oc2c1O
Show InChI InChI=1S/C27H38O7/c1-6-7-8-15(2)16-13-18(28)17-14-19-25(3)11-9-21(27(5,32)24(30)31)33-20(25)10-12-26(19,4)34-23(17)22(16)29/h8,13,19-21,28-29,32H,6-7,9-12,14H2,1-5H3,(H,30,31)/t19-,20-,21-,25-,26-,27?/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human Tdp1 using 3'-phosphate-(4-methylumbelliferone)-thymidine as substrate after 180 mins by spectrophotometry


J Nat Prod 75: 764-7 (2012)


Article DOI: 10.1021/np2007389
BindingDB Entry DOI: 10.7270/Q2V9893K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50379295
PNG
(CHEMBL2011672)
Show SMILES C[C@H](C=C(C)C=CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/t15-,18+/m1/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 after 30 mins by fluorescence assay


J Nat Prod 75: 285-9 (2012)


Article DOI: 10.1021/np200843k
BindingDB Entry DOI: 10.7270/Q2P84CXR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50379297
PNG
(CHEMBL2011674)
Show SMILES C[C@H](C=C(C)C=CC(=O)N[C@](C)(CO)C(O)=O)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/t15-,21-/m1/s1
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n/an/a 5.70E+4n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 after 30 mins by fluorescence assay


J Nat Prod 75: 285-9 (2012)


Article DOI: 10.1021/np200843k
BindingDB Entry DOI: 10.7270/Q2P84CXR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50379298
PNG
(CHEMBL2011675)
Show SMILES CC(C=CC(O)=O)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-12H,1-4H3,(H,19,20)
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PC cid
PC sid
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n/an/a 7.30E+4n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 after 30 mins by fluorescence assay


J Nat Prod 75: 285-9 (2012)


Article DOI: 10.1021/np200843k
BindingDB Entry DOI: 10.7270/Q2P84CXR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50379296
PNG
(CHEMBL2011673)
Show SMILES C[C@H](C=C(C)C=CC(=O)NCCS(O)(=O)=O)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C19H26N2O5S/c1-14(5-10-18(22)20-11-12-27(24,25)26)13-15(2)19(23)16-6-8-17(9-7-16)21(3)4/h5-10,13,15H,11-12H2,1-4H3,(H,20,22)(H,24,25,26)/t15-/m1/s1
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n/an/a 7.40E+4n/an/an/an/an/an/a



Biomedicinal Information Research Center (BIRC)

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 after 30 mins by fluorescence assay


J Nat Prod 75: 285-9 (2012)


Article DOI: 10.1021/np200843k
BindingDB Entry DOI: 10.7270/Q2P84CXR
More data for this
Ligand-Target Pair