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PubMed code 11124001

Compile data set for download or QSAR
Found 5 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
Histone deacetylase


(Cryptosporidium parvum)		BDBM50238632
PNG
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r|
Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
KEGG

UniProtKB/TrEMBL

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CHEMBL
MCE
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PC sid
UniChem

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PubMed
n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract

J Med Chem 43: 4919-22 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8G88
More data for this
Ligand-Target Pair
Histone deacetylase


(Cryptosporidium parvum)		BDBM50366733
PNG
(CHEMBL1793973)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cn(OC)c2ccccc2c1=O
Show InChI InChI=1S/C34H47N5O7/c1-5-21(3)28-34(45)38-19-13-12-18-27(38)32(43)35-25(16-9-7-8-14-22(40)6-2)31(42)37-29(33(44)36-28)24-20-39(46-4)26-17-11-10-15-23(26)30(24)41/h10-11,15,17,20-21,25,27-29H,5-9,12-14,16,18-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,42)/t21-,25-,27+,28-,29-/m0/s1
KEGG

UniProtKB/TrEMBL

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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract

J Med Chem 43: 4919-22 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8G88
More data for this
Ligand-Target Pair
Histone deacetylase


(Cryptosporidium parvum)		BDBM50369768
PNG
(CHEMBL1791134)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cn(C)c2ccccc2c1=O
Show InChI InChI=1S/C34H47N5O6/c1-5-21(3)28-34(45)39-19-13-12-18-27(39)32(43)35-25(16-9-7-8-14-22(40)6-2)31(42)37-29(33(44)36-28)24-20-38(4)26-17-11-10-15-23(26)30(24)41/h10-11,15,17,20-21,25,27-29H,5-9,12-14,16,18-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,42)/t21-,25+,27-,28+,29+/m1/s1
KEGG

UniProtKB/TrEMBL

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract

J Med Chem 43: 4919-22 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8G88
More data for this
Ligand-Target Pair
Histone deacetylase


(Cryptosporidium parvum)		BDBM50366736
PNG
(CHEMBL1793972)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O)c1cn(CC)c2ccccc2c1=O
Show InChI InChI=1S/C35H49N5O6/c1-5-22(4)29-35(46)40-20-14-13-19-28(40)33(44)36-26(17-10-8-9-15-23(41)6-2)32(43)38-30(34(45)37-29)25-21-39(7-3)27-18-12-11-16-24(27)31(25)42/h11-12,16,18,21-22,26,28-30H,5-10,13-15,17,19-20H2,1-4H3,(H,36,44)(H,37,45)(H,38,43)/t22-,26-,28+,29-,30-/m0/s1
KEGG

UniProtKB/TrEMBL

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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract

J Med Chem 43: 4919-22 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8G88
More data for this
Ligand-Target Pair
Histone deacetylase


(Cryptosporidium parvum)		BDBM50369769
PNG
(CHEMBL1791140)
Show SMILES CCCn1cc([C@@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@@H](NC2=O)[C@H](C)CC)c(=O)c2ccccc12
Show InChI InChI=1S/C36H51N5O6/c1-5-20-40-22-26(32(43)25-16-11-12-18-28(25)40)31-35(46)38-30(23(4)6-2)36(47)41-21-14-13-19-29(41)34(45)37-27(33(44)39-31)17-10-8-9-15-24(42)7-3/h11-12,16,18,22-23,27,29-31H,5-10,13-15,17,19-21H2,1-4H3,(H,37,45)(H,38,46)(H,39,44)/t23-,27+,29-,30+,31+/m1/s1
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for Histone deacetylase enzyme inhibition assay using Eimeria tenella extract

J Med Chem 43: 4919-22 (2000)


BindingDB Entry DOI: 10.7270/Q2XK8G88
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%