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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'schneider' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369348
PNG
(CHEMBL606286)
Show SMILES NC(=O)c1c[se]c(n1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14?,19?/m1/s1
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21n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369348
PNG
(CHEMBL606286)
Show SMILES NC(=O)c1c[se]c(n1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14?,19?/m1/s1
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26n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369348
PNG
(CHEMBL606286)
Show SMILES NC(=O)c1c[se]c(n1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14?,19?/m1/s1
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33n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369348
PNG
(CHEMBL606286)
Show SMILES NC(=O)c1c[se]c(n1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14?,19?/m1/s1
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62n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369347
PNG
(CHEMBL605452)
Show SMILES NC(=O)c1c[se]c(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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260n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369347
PNG
(CHEMBL605452)
Show SMILES NC(=O)c1c[se]c(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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270n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369349
PNG
(CHEMBL603997)
Show SMILES NC(=O)c1csc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2S/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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320n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369349
PNG
(CHEMBL603997)
Show SMILES NC(=O)c1csc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2S/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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340n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369349
PNG
(CHEMBL603997)
Show SMILES NC(=O)c1csc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2S/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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340n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369349
PNG
(CHEMBL603997)
Show SMILES NC(=O)c1csc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2S/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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370n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50421763
PNG
(CHEMBL2364562)
Show SMILES NC(=O)c1csc(n1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8+,10-,11+,12-,13+,14-,19+/m0/s1
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430n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50421763
PNG
(CHEMBL2364562)
Show SMILES NC(=O)c1csc(n1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8+,10-,11+,12-,13+,14-,19+/m0/s1
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440n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50421763
PNG
(CHEMBL2364562)
Show SMILES NC(=O)c1csc(n1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8+,10-,11+,12-,13+,14-,19+/m0/s1
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470n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369347
PNG
(CHEMBL605452)
Show SMILES NC(=O)c1c[se]c(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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580n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50421763
PNG
(CHEMBL2364562)
Show SMILES NC(=O)c1csc(n1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8+,10-,11+,12-,13+,14-,19+/m0/s1
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710n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369347
PNG
(CHEMBL605452)
Show SMILES NC(=O)c1c[se]c(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O14P2Se/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)9(39-20)3-37-42(34,35)40-41(32,33)36-2-8-12(27)14(29)16(38-8)10-1-7(4-43-10)18(22)31/h1,4-6,8-9,12-16,20,27-30H,2-3H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t8-,9-,12-,13-,14-,15-,16?,20?/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320388
PNG
(CHEMBL1083627 | polysin)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320385
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of Trypanosoma brucei PFK expressed in Escherichia coli using fructose-6-phosphate by spectrophotometry analysis


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369350
PNG
(CHEMBL606280)
Show SMILES NC(=O)c1coc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O15P2/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)10(40-20)4-38-43(34,35)41-42(32,33)37-3-9-12(27)14(29)16(39-9)8-1-7(2-36-8)18(22)31/h1-2,5-6,9-10,12-16,20,27-30H,3-4H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,16?,20?/m1/s1
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3.80E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369350
PNG
(CHEMBL606280)
Show SMILES NC(=O)c1coc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O15P2/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)10(40-20)4-38-43(34,35)41-42(32,33)37-3-9-12(27)14(29)16(39-9)8-1-7(2-36-8)18(22)31/h1-2,5-6,9-10,12-16,20,27-30H,3-4H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,16?,20?/m1/s1
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5.79E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50369350
PNG
(CHEMBL606280)
Show SMILES NC(=O)c1coc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O15P2/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)10(40-20)4-38-43(34,35)41-42(32,33)37-3-9-12(27)14(29)16(39-9)8-1-7(2-36-8)18(22)31/h1-2,5-6,9-10,12-16,20,27-30H,3-4H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,16?,20?/m1/s1
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9.91E+4n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 1 (IMPDH1)


(Homo sapiens (Human))
BDBM50369350
PNG
(CHEMBL606280)
Show SMILES NC(=O)c1coc(c1)C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H26N6O15P2/c21-17-11-19(24-5-23-17)26(6-25-11)20-15(30)13(28)10(40-20)4-38-43(34,35)41-42(32,33)37-3-9-12(27)14(29)16(39-9)8-1-7(2-36-8)18(22)31/h1-2,5-6,9-10,12-16,20,27-30H,3-4H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t9-,10-,12-,13-,14-,15-,16?,20?/m1/s1
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1.35E+5n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1


J Med Chem 41: 1702-7 (1998)


Article DOI: 10.1021/jm970772e
BindingDB Entry DOI: 10.7270/Q23J3DNP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261565
PNG
(CHEMBL4098239)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C28H34N2O7S/c1-28-11-10-20-19-7-5-18(31)13-16(19)4-6-21(20)22(28)8-9-24(28)37-27(33)23-3-2-12-30(23)26(32)17-14-25(36-15-17)38(29,34)35/h5,7,13-15,20-24,31H,2-4,6,8-12H2,1H3,(H2,29,34,35)/t20-,21-,22+,23+,24+,28+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261578
PNG
(CHEMBL4085932)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CNC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C27H32N2O6S/c1-27-13-12-21-20-9-5-18(30)14-17(20)4-8-22(21)23(27)10-11-24(27)35-25(31)15-29-26(32)16-2-6-19(7-3-16)36(28,33)34/h2-3,5-7,9,14,21-24,30H,4,8,10-13,15H2,1H3,(H,29,32)(H2,28,33,34)/t21-,22-,23+,24+,27+/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261559
PNG
(CHEMBL4067116)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C34H38N2O6S/c1-34-18-17-27-26-14-10-24(37)20-23(26)9-13-28(27)29(34)15-16-31(34)42-33(39)30(19-21-5-3-2-4-6-21)36-32(38)22-7-11-25(12-8-22)43(35,40)41/h2-8,10-12,14,20,27-31,37H,9,13,15-19H2,1H3,(H,36,38)(H2,35,40,41)/t27-,28-,29+,30+,31+,34+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261561
PNG
(CHEMBL4075710)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C30H36N2O6S/c1-30-15-14-23-22-11-7-20(33)17-19(22)6-10-24(23)25(30)12-13-27(30)38-29(35)26-3-2-16-32(26)28(34)18-4-8-21(9-5-18)39(31,36)37/h4-5,7-9,11,17,23-27,33H,2-3,6,10,12-16H2,1H3,(H2,31,36,37)/t23-,24-,25+,26+,27+,30+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261577
PNG
(CHEMBL4077445)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C36H40N2O6S/c1-36-18-17-29-28-14-10-26(39)21-24(28)9-13-30(29)31(36)15-16-33(36)44-35(41)32-6-3-19-38(32)34(40)25-5-2-4-23(20-25)22-7-11-27(12-8-22)45(37,42)43/h2,4-5,7-8,10-12,14,20-21,29-33,39H,3,6,9,13,15-19H2,1H3,(H2,37,42,43)/t29-,30-,31+,32+,33+,36+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261563
PNG
(CHEMBL4089618)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1Cc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C30H38N2O5S/c1-30-15-14-24-23-11-7-21(33)17-20(23)6-10-25(24)26(30)12-13-28(30)37-29(34)27-3-2-16-32(27)18-19-4-8-22(9-5-19)38(31,35)36/h4-5,7-9,11,17,24-28,33H,2-3,6,10,12-16,18H2,1H3,(H2,31,35,36)/t24-,25-,26+,27+,28+,30+/m1/s1
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n/an/a 129n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261562
PNG
(CHEMBL4068479)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C29H36N2O5S/c1-29-15-14-23-22-11-7-20(32)17-18(22)4-10-24(23)25(29)12-13-27(29)36-28(33)26-3-2-16-31(26)19-5-8-21(9-6-19)37(30,34)35/h5-9,11,17,23-27,32H,2-4,10,12-16H2,1H3,(H2,30,34,35)/t23-,24-,25+,26+,27+,29+/m1/s1
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n/an/a 198n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261581
PNG
(CHEMBL4086863)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)S(N)(=O)=O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C30H38N2O6S/c1-17(2)27(32-28(34)18-4-8-21(9-5-18)39(31,36)37)29(35)38-26-13-12-25-24-10-6-19-16-20(33)7-11-22(19)23(24)14-15-30(25,26)3/h4-5,7-9,11,16-17,23-27,33H,6,10,12-15H2,1-3H3,(H,32,34)(H2,31,36,37)/t23-,24-,25+,26+,27+,30+/m1/s1
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n/an/a 202n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261575
PNG
(CHEMBL4102621)
Show SMILES Cc1cc(ccc1S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H38N2O6S/c1-18-16-20(6-11-27(18)40(32,37)38)29(35)33-15-3-4-26(33)30(36)39-28-12-10-25-24-8-5-19-17-21(34)7-9-22(19)23(24)13-14-31(25,28)2/h6-7,9,11,16-17,23-26,28,34H,3-5,8,10,12-15H2,1-2H3,(H2,32,37,38)/t23-,24-,25+,26+,28+,31+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261580
PNG
(CHEMBL4100191)
Show SMILES CC(C)(NC(=O)c1ccc(cc1)S(N)(=O)=O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C29H36N2O6S/c1-28(2,31-26(33)17-4-8-20(9-5-17)38(30,35)36)27(34)37-25-13-12-24-23-10-6-18-16-19(32)7-11-21(18)22(23)14-15-29(24,25)3/h4-5,7-9,11,16,22-25,32H,6,10,12-15H2,1-3H3,(H,31,33)(H2,30,35,36)/t22-,23-,24+,25+,29+/m1/s1
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n/an/a 232n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261583
PNG
(CHEMBL4081744)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(o1)S(N)(=O)=O
Show InChI InChI=1S/C28H34N2O7S/c1-28-13-12-19-18-7-5-17(31)15-16(18)4-6-20(19)21(28)8-10-24(28)37-27(33)22-3-2-14-30(22)26(32)23-9-11-25(36-23)38(29,34)35/h5,7,9,11,15,19-22,24,31H,2-4,6,8,10,12-14H2,1H3,(H2,29,34,35)/t19-,20-,21+,22+,24+,28+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261579
PNG
(CHEMBL4064401)
Show SMILES C[C@H](NC(=O)c1ccc(cc1)S(N)(=O)=O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C28H34N2O6S/c1-16(30-26(32)17-3-7-20(8-4-17)37(29,34)35)27(33)36-25-12-11-24-23-9-5-18-15-19(31)6-10-21(18)22(23)13-14-28(24,25)2/h3-4,6-8,10,15-16,22-25,31H,5,9,11-14H2,1-2H3,(H,30,32)(H2,29,34,35)/t16-,22+,23+,24-,25-,28-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261570
PNG
(CHEMBL4071193)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(nc1)S(N)(=O)=O
Show InChI InChI=1S/C29H35N3O6S/c1-29-13-12-21-20-8-6-19(33)15-17(20)4-7-22(21)23(29)9-10-25(29)38-28(35)24-3-2-14-32(24)27(34)18-5-11-26(31-16-18)39(30,36)37/h5-6,8,11,15-16,21-25,33H,2-4,7,9-10,12-14H2,1H3,(H2,30,36,37)/t21-,22-,23+,24+,25+,29+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261585
PNG
(CHEMBL4073866)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C36H40N2O6S/c1-36-19-18-29-28-15-11-26(39)21-25(28)10-14-30(29)31(36)16-17-33(36)44-35(41)32-3-2-20-38(32)34(40)24-6-4-22(5-7-24)23-8-12-27(13-9-23)45(37,42)43/h4-9,11-13,15,21,29-33,39H,2-3,10,14,16-20H2,1H3,(H2,37,42,43)/t29-,30-,31+,32+,33+,36+/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261582
PNG
(CHEMBL4083620)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C30H36N2O6S/c1-30-14-13-23-22-10-8-20(33)16-18(22)7-9-24(23)25(30)11-12-27(30)38-29(35)26-6-3-15-32(26)28(34)19-4-2-5-21(17-19)39(31,36)37/h2,4-5,8,10,16-17,23-27,33H,3,6-7,9,11-15H2,1H3,(H2,31,36,37)/t23-,24-,25+,26+,27+,30+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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n/an/a 309n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261560
PNG
(CHEMBL4094577)
Show SMILES C[C@H](N(C)C(=O)c1ccc(cc1)S(N)(=O)=O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C29H36N2O6S/c1-17(31(3)27(33)18-4-8-21(9-5-18)38(30,35)36)28(34)37-26-13-12-25-24-10-6-19-16-20(32)7-11-22(19)23(24)14-15-29(25,26)2/h4-5,7-9,11,16-17,23-26,32H,6,10,12-15H2,1-3H3,(H2,30,35,36)/t17-,23+,24+,25-,26-,29-/m0/s1
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n/an/a 325n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261564
PNG
(CHEMBL4059816)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C31H38N2O6S/c1-31-15-14-24-23-11-7-21(34)18-20(23)6-10-25(24)26(31)12-13-28(31)39-30(36)27-3-2-16-33(27)29(35)17-19-4-8-22(9-5-19)40(32,37)38/h4-5,7-9,11,18,24-28,34H,2-3,6,10,12-17H2,1H3,(H2,32,37,38)/t24-,25-,26+,27+,28+,31+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, gamma polypeptide


(Homo sapiens (Human))
BDBM50383920
PNG
(CHEMBL2031675)
Show SMILES Oc1ccc(CCOC(=O)Cc2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C16H16O6/c17-12-3-1-10(7-14(12)19)5-6-22-16(21)9-11-2-4-13(18)15(20)8-11/h1-4,7-8,17-20H,5-6,9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged 14-3-3gamma interaction with TMR-pS259-Raf peptide after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4179-81 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.027
BindingDB Entry DOI: 10.7270/Q2ZC83W1
More data for this
Ligand-Target Pair
tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, gamma polypeptide


(Homo sapiens (Human))
BDBM50383921
PNG
(CHEMBL2031676)
Show SMILES Oc1ccc(cc1O)C1OCCc2cc(O)c(O)cc12
Show InChI InChI=1S/C15H14O5/c16-11-2-1-9(6-12(11)17)15-10-7-14(19)13(18)5-8(10)3-4-20-15/h1-2,5-7,15-19H,3-4H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged 14-3-3gamma interaction with TMR-pS259-Raf peptide after 30 mins by fluorescence polarization assay


Bioorg Med Chem Lett 22: 4179-81 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.027
BindingDB Entry DOI: 10.7270/Q2ZC83W1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261573
PNG
(CHEMBL4098852)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(cn1)S(N)(=O)=O
Show InChI InChI=1S/C29H35N3O6S/c1-29-13-12-21-20-8-5-18(33)15-17(20)4-7-22(21)23(29)9-11-26(29)38-28(35)25-3-2-14-32(25)27(34)24-10-6-19(16-31-24)39(30,36)37/h5-6,8,10,15-16,21-23,25-26,33H,2-4,7,9,11-14H2,1H3,(H2,30,36,37)/t21-,22-,23+,25+,26+,29+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, gamma polypeptide


(Homo sapiens (Human))
BDBM50383920
PNG
(CHEMBL2031675)
Show SMILES Oc1ccc(CCOC(=O)Cc2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C16H16O6/c17-12-3-1-10(7-14(12)19)5-6-22-16(21)9-11-2-4-13(18)15(20)8-11/h1-4,7-8,17-20H,5-6,9H2
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n/an/a 9.20E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged 14-3-3gamma interaction with PRAS40 in Cos7 cell lysate by ELISA


Bioorg Med Chem Lett 22: 4179-81 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.027
BindingDB Entry DOI: 10.7270/Q2ZC83W1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261576
PNG
(CHEMBL4078353)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)-c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C36H40N2O6S/c1-36-17-16-29-28-13-11-26(39)20-24(28)10-12-30(29)31(36)14-15-33(36)44-35(41)32-9-4-18-38(32)34(40)25-7-2-5-22(19-25)23-6-3-8-27(21-23)45(37,42)43/h2-3,5-8,11,13,19-21,29-33,39H,4,9-10,12,14-18H2,1H3,(H2,37,42,43)/t29-,30-,31+,32+,33+,36+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
tyrosine 3-monooxygenase/tryptophan 5-monooxygenase activation protein, gamma polypeptide


(Homo sapiens (Human))
BDBM50383921
PNG
(CHEMBL2031676)
Show SMILES Oc1ccc(cc1O)C1OCCc2cc(O)c(O)cc12
Show InChI InChI=1S/C15H14O5/c16-11-2-1-9(6-12(11)17)15-10-7-14(19)13(18)5-8(10)3-4-20-15/h1-2,5-7,15-19H,3-4H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged 14-3-3gamma interaction with PRAS40 in Cos7 cell lysate by ELISA


Bioorg Med Chem Lett 22: 4179-81 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.027
BindingDB Entry DOI: 10.7270/Q2ZC83W1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50261584
PNG
(CHEMBL4062557)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1S(N)(=O)=O
Show InChI InChI=1S/C23H32N2O5S/c1-23-11-10-17-16-7-5-15(26)13-14(16)4-6-18(17)19(23)8-9-21(23)30-22(27)20-3-2-12-25(20)31(24,28)29/h5,7,13,17-21,26H,2-4,6,8-12H2,1H3,(H2,24,28,29)/t17-,18-,19+,20+,21+,23+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Evestra, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...


Bioorg Med Chem 25: 5569-5575 (2017)


Article DOI: 10.1016/j.bmc.2017.08.027
BindingDB Entry DOI: 10.7270/Q22R3V43
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320385
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei PFK expressed in Escherichia coli


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50320387
PNG
(CHEMBL1086376 | polyveoline)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]1C[C@@H]1Nc3ccccc3[C@H]21
Show InChI InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17-,18-,19+,20-,22-,23+/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei PFK expressed in Escherichia coli


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)
BDBM50320385
PNG
((4aR,6aR,12bS)-4,4,6a,12b-Tetramethyl-1,4a,5,6,6a,...)
Show SMILES C[C@@]12CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)C1Cc1cc3ccccc3n21
Show InChI InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19?,22-,23+/m0/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



University of Yaound£ I

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle aldolase


Bioorg Med Chem Lett 20: 3495-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.145
BindingDB Entry DOI: 10.7270/Q2HH6K8B
More data for this
Ligand-Target Pair
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