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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'kandalkar' and Initial = 'sr'   
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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451174
PNG
(CHEMBL4202457)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H18BrN5O/c1-10(23)13(6-5-11-3-2-4-12(17)7-11)22-9-21-14-15(18)19-8-20-16(14)22/h2-4,7-10,13,23H,5-6H2,1H3,(H2,18,19,20)/t10-,13+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451177
PNG
(CHEMBL4210264)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(F)(F)F)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)6-5-11-3-2-4-12(7-11)17(18,19)20/h2-4,7-10,13,26H,5-6H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451169
PNG
(CHEMBL4207346)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H18FN5O/c1-10(23)13(6-5-11-3-2-4-12(17)7-11)22-9-21-14-15(18)19-8-20-16(14)22/h2-4,7-10,13,23H,5-6H2,1H3,(H2,18,19,20)/t10-,13+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451139
PNG
(CHEMBL4204605)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)NC1CCCC1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H28N6O2/c1-14(29)18(28-13-26-19-20(23)24-12-25-21(19)28)10-9-15-5-4-6-16(11-15)22(30)27-17-7-2-3-8-17/h4-6,11-14,17-18,29H,2-3,7-10H2,1H3,(H,27,30)(H2,23,24,25)/t14-,18+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451140
PNG
(CHEMBL4216271)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)N(C)C)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C19H24N6O2/c1-12(26)15(25-11-23-16-17(20)21-10-22-18(16)25)8-7-13-5-4-6-14(9-13)19(27)24(2)3/h4-6,9-12,15,26H,7-8H2,1-3H3,(H2,20,21,22)/t12-,15+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451167
PNG
(CHEMBL4206823)
Show SMILES C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H25N5O/c1-11(22)13(8-7-12-5-3-2-4-6-12)21-10-20-14-15(17)18-9-19-16(14)21/h9-13,22H,2-8H2,1H3,(H2,17,18,19)/t11-,13+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451164
PNG
(CHEMBL4208941)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1cnccn1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C20H21N7O/c1-13(28)17(27-12-26-18-19(21)24-11-25-20(18)27)6-5-14-3-2-4-15(9-14)16-10-22-7-8-23-16/h2-4,7-13,17,28H,5-6H2,1H3,(H2,21,24,25)/t13-,17+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451168
PNG
(CHEMBL4211702)
Show SMILES CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)s1 |r|
Show InChI InChI=1S/C16H21N5OS/c1-3-11-4-5-12(23-11)6-7-13(10(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h4-5,8-10,13,22H,3,6-7H2,1-2H3,(H2,17,18,19)/t10-,13+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM28393
PNG
((+)-EHNA | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-...)
Show SMILES CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451138
PNG
(CHEMBL4203116)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(=O)N1CCCC1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C21H26N6O2/c1-14(28)17(27-13-25-18-19(22)23-12-24-20(18)27)8-7-15-5-4-6-16(11-15)21(29)26-9-2-3-10-26/h4-6,11-14,17,28H,2-3,7-10H2,1H3,(H2,22,23,24)/t14-,17+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451173
PNG
(CHEMBL4214254)
Show SMILES COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)c1 |r|
Show InChI InChI=1S/C18H21N5O3/c1-11(24)14(23-10-22-15-16(19)20-9-21-17(15)23)7-6-12-4-3-5-13(8-12)18(25)26-2/h3-5,8-11,14,24H,6-7H2,1-2H3,(H2,19,20,21)/t11-,14+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451165
PNG
(CHEMBL4204068)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1ccccn1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C21H22N6O/c1-14(28)18(27-13-26-19-20(22)24-12-25-21(19)27)9-8-15-5-4-6-16(11-15)17-7-2-3-10-23-17/h2-7,10-14,18,28H,8-9H2,1H3,(H2,22,24,25)/t14-,18+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451166
PNG
(CHEMBL4209345)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)-c1nccs1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C19H20N6OS/c1-12(26)15(25-11-24-16-17(20)22-10-23-18(16)25)6-5-13-3-2-4-14(9-13)19-21-7-8-27-19/h2-4,7-12,15,26H,5-6H2,1H3,(H2,20,22,23)/t12-,15+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451141
PNG
(CHEMBL4216791)
Show SMILES CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc23)c1 |r|
Show InChI InChI=1S/C18H22N6O2/c1-11(25)14(24-10-23-15-16(19)21-9-22-17(15)24)7-6-12-4-3-5-13(8-12)18(26)20-2/h3-5,8-11,14,25H,6-7H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451142
PNG
(CHEMBL4211824)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(N)=O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H20N6O2/c1-10(24)13(6-5-11-3-2-4-12(7-11)16(19)25)23-9-22-14-15(18)20-8-21-17(14)23/h2-4,7-10,13,24H,5-6H2,1H3,(H2,19,25)(H2,18,20,21)/t10-,13+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451158
PNG
(CHEMBL4218202)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H21N5O2/c1-11(24)14(6-5-12-3-2-4-13(7-12)8-23)22-10-21-15-16(18)19-9-20-17(15)22/h2-4,7,9-11,14,23-24H,5-6,8H2,1H3,(H2,18,19,20)/t11-,14+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451171
PNG
(CHEMBL4214511)
Show SMILES C[C@H](O)[C@@H](CCc1ccc(cc1)C(F)(F)F)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)7-4-11-2-5-12(6-3-11)17(18,19)20/h2-3,5-6,8-10,13,26H,4,7H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451178
PNG
(CHEMBL4203469)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(F)(F)F)n1cnc(c1)C(N)=O |r|
Show InChI InChI=1S/C16H18F3N3O2/c1-10(23)14(22-8-13(15(20)24)21-9-22)6-5-11-3-2-4-12(7-11)16(17,18)19/h2-4,7-10,14,23H,5-6H2,1H3,(H2,20,24)/t10-,14+/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451170
PNG
(CHEMBL4214658)
Show SMILES C[C@H](O)[C@@H](CCc1ccccc1C(F)(F)F)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)7-6-11-4-2-3-5-12(11)17(18,19)20/h2-5,8-10,13,26H,6-7H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451133
PNG
(CHEMBL4218610)
Show SMILES C[C@H](O)[C@@H](CSc1cccc(c1)C(F)(F)F)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H16F3N5OS/c1-9(25)12(24-8-23-13-14(20)21-7-22-15(13)24)6-26-11-4-2-3-10(5-11)16(17,18)19/h2-5,7-9,12,25H,6H2,1H3,(H2,20,21,22)/t9-,12+/m0/s1
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25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451172
PNG
(CHEMBL4215142)
Show SMILES C[C@H](O)[C@@H](CCc1ccc(cc1)C(F)(F)F)n1cnc(c1)C(N)=O |r|
Show InChI InChI=1S/C16H18F3N3O2/c1-10(23)14(22-8-13(15(20)24)21-9-22)7-4-11-2-5-12(6-3-11)16(17,18)19/h2-3,5-6,8-10,14,23H,4,7H2,1H3,(H2,20,24)/t10-,14+/m0/s1
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29n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451134
PNG
(CHEMBL4206867)
Show SMILES C[C@H](O)[C@@H](CSc1cccc(C)c1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H19N5OS/c1-10-4-3-5-12(6-10)23-7-13(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11,13,22H,7H2,1-2H3,(H2,17,18,19)/t11-,13+/m0/s1
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49n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451159
PNG
(CHEMBL4205307)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(c1)C(O)=O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C17H19N5O3/c1-10(23)13(6-5-11-3-2-4-12(7-11)17(24)25)22-9-21-14-15(18)19-8-20-16(14)22/h2-4,7-10,13,23H,5-6H2,1H3,(H,24,25)(H2,18,19,20)/t10-,13+/m0/s1
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53n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451137
PNG
(CHEMBL4207993)
Show SMILES CCCCSC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H21N5OS/c1-3-4-5-20-6-10(9(2)19)18-8-17-11-12(14)15-7-16-13(11)18/h7-10,19H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m0/s1
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54n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451135
PNG
(CHEMBL4206350)
Show SMILES C[C@H](O)[C@@H](CSc1ccccc1C)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C16H19N5OS/c1-10-5-3-4-6-13(10)23-7-12(11(2)22)21-9-20-14-15(17)18-8-19-16(14)21/h3-6,8-9,11-12,22H,7H2,1-2H3,(H2,17,18,19)/t11-,12+/m0/s1
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66n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451100
PNG
(CHEMBL4208733)
Show SMILES CC(C)(O)[C@@H](CCc1ccc(cc1)C(F)(F)F)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C18H20F3N5O/c1-17(2,27)13(26-10-25-14-15(22)23-9-24-16(14)26)8-5-11-3-6-12(7-4-11)18(19,20)21/h3-4,6-7,9-10,13,27H,5,8H2,1-2H3,(H2,22,23,24)/t13-/m1/s1
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69n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50451136
PNG
(CHEMBL4211238)
Show SMILES C[C@H](O)[C@@H](CSc1ccccc1)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C15H17N5OS/c1-10(21)12(7-22-11-5-3-2-4-6-11)20-9-19-13-14(16)17-8-18-15(13)20/h2-6,8-10,12,21H,7H2,1H3,(H2,16,17,18)/t10-,12+/m0/s1
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135n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition


Bioorg Med Chem 25: 5799-5819 (2017)


Article DOI: 10.1016/j.bmc.2017.09.015
BindingDB Entry DOI: 10.7270/Q2M0482X
More data for this
Ligand-Target Pair
2-Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
2-Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
2-Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382410
PNG
(CHEMBL2022568)
Show SMILES Cc1[nH]nc(C(O)=O)c1CCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H18N2O2/c1-13-17(18(19(22)23)21-20-13)12-9-14-7-10-16(11-8-14)15-5-3-2-4-6-15/h2-8,10-11H,9,12H2,1H3,(H,20,21)(H,22,23)
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n/an/a 910n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
2-Hydroxyacid oxidase 2


(Rattus norvegicus)
BDBM50382411
PNG
(CHEMBL2022569)
Show SMILES Cc1[nH]nc(C(O)=O)c1CCc1ccccc1
Show InChI InChI=1S/C13H14N2O2/c1-9-11(12(13(16)17)15-14-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
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n/an/a 4.27E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao2 expressed in Escherichia coli BL21/DE3 using 2-hydroxyoctanoic acid as substrate measured every 10 secs by spectro...


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50382413
PNG
(CHEMBL2022571)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cc2ccccc2s1
Show InChI InChI=1S/C14H12N2O2S/c1-8-11(13(14(17)18)16-15-8)7-10-6-9-4-2-3-5-12(9)19-10/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
2-Hydroxyacid oxidase 1


(Rattus norvegicus)
BDBM50382412
PNG
(CHEMBL2022570)
Show SMILES Cc1[nH]nc(C(O)=O)c1Cc1cccc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H15FN2O2/c1-11-16(17(18(22)23)21-20-11)10-12-3-2-4-14(9-12)13-5-7-15(19)8-6-13/h2-9H,10H2,1H3,(H,20,21)(H,22,23)
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n/an/a 4.57E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat His6-tagged Hao1 expressed in Escherichia coli BL21/DE3 using glcolic acid as substrate measured every 10 secs by spectrophotometry


ACS Med Chem Lett 2: 919-923 (2011)


Article DOI: 10.1021/ml2001938
BindingDB Entry DOI: 10.7270/Q2JM2BN6
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5276863
PNG
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n/an/an/an/a 450n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5279712
PNG
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5288503
PNG
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n/an/an/an/a>1.00E+4n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5290142
PNG
PDB
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n/an/an/an/a 2.30E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5267943
PNG
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n/an/an/an/a 34n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5288114
PNG
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n/an/an/an/a 400n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5275999
PNG
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n/an/an/an/a 2.73E+3n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
CHEMBL5282187
PNG
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n/an/an/an/a 310n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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