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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Beta-glucosidase' AND taxid = 358   
Target
(Institution)
LigandTarget
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
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182801
PNG
((3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8...)
Show SMILES OC[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
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7n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182793
PNG
(CHEMBL208677 | N-(2-(1-(dimethylamino)naphthalene-...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCNC(=O)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C26H40N4O7S/c1-29(2)20-10-6-9-19-18(20)8-7-11-23(19)38(36,37)28-14-13-27-24(33)12-4-3-5-15-30-16-22(32)26(35)25(34)21(30)17-31/h6-11,21-22,25-26,28,31-32,34-35H,3-5,12-17H2,1-2H3,(H,27,33)/t21-,22+,25-,26-/m1/s1
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140n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182796
PNG
(5-(dimethylamino)-N-(6-((2R,3R,4R,5S)-3,4,5-trihyd...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C24H37N3O6S/c1-26(2)19-11-7-10-18-17(19)9-8-12-22(18)34(32,33)25-13-5-3-4-6-14-27-15-21(29)24(31)23(30)20(27)16-28/h7-12,20-21,23-25,28-31H,3-6,13-16H2,1-2H3/t20-,21+,23-,24-/m1/s1
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320n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182794
PNG
(4-(5-(4-(dimethylamino)phenyl)oxazol-2-yl)-N-(6-((...)
Show SMILES CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C29H40N4O7S/c1-32(2)22-11-7-20(8-12-22)26-17-30-29(40-26)21-9-13-23(14-10-21)41(38,39)31-15-5-3-4-6-16-33-18-25(35)28(37)27(36)24(33)19-34/h7-14,17,24-25,27-28,31,34-37H,3-6,15-16,18-19H2,1-2H3/t24-,25+,27-,28-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182799
PNG
(CHEMBL205592 | N-(6-((3R,4R,5R)-3,4-dihydroxy-5-(h...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](CO)C1
Show InChI InChI=1S/C24H37N3O5S/c1-26(2)21-11-7-10-20-19(21)9-8-12-23(20)33(31,32)25-13-5-3-4-6-14-27-15-18(17-28)24(30)22(29)16-27/h7-12,18,22,24-25,28-30H,3-6,13-17H2,1-2H3/t18-,22-,24-/m1/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM18351
PNG
((2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-tr...)
Show SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
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PubMed
1.20E+4n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50018018
PNG
(CHEMBL3289679)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C18H25N3O5S/c1-21(2)14-7-3-6-12-11(14)5-4-8-16(12)27(25,26)20-9-13-17(23)18(24)15(22)10-19-13/h3-8,13,15,17-20,22-24H,9-10H2,1-2H3/t13-,15-,17+,18+/m1/s1
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3.60E+4n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50182798
PNG
((3R,4r,5S)-piperidine-3,4,5-triol | 1,5-Dideoxy-1,...)
Show SMILES O[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+
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5.00E+4n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta glucosidase


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50018017
PNG
(CHEMBL3289678)
Show SMILES OC[C@H]1N[C@H](C#N)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H12N2O4/c8-1-3-5(11)7(13)6(12)4(2-10)9-3/h3-7,9-13H,2H2/t3-,4-,5+,6-,7-/m1/s1
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1.72E+5n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Beta-glucosidase


(Agrobacterium tumefaciens)
BDBM50018016
PNG
(CHEMBL3289677)
Show SMILES O[C@@H]1CN[C@H](C#N)[C@H](O)[C@H]1O
Show InChI InChI=1S/C6H10N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,2H2/t3-,4-,5+,6+/m1/s1
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2.20E+5n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate measured for 3 mins


Citation and Details
More data for this
Ligand-Target Pair