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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'mozzarelli' and Initial = 'a'   
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
Penicillopepsin


(Penicillium janthinellum)
BDBM50291993
PNG
(10-Hydroxy-9-isobutyl-6-[3-methyl-2-(3-methyl-buty...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@@](O)(=O)O1)c2
Show InChI InChI=1S/C30H47N4O9P/c1-17(2)11-25(36)33-27(19(5)6)29(38)32-22-15-24(35)31-16-21-10-8-9-20(13-21)14-23(30(39)42-7)43-44(40,41)26(12-18(3)4)34-28(22)37/h8-10,13,17-19,22-23,26-27H,11-12,14-16H2,1-7H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)(H,40,41)/t22-,23-,26+,27?/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
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190n/an/an/an/an/an/a3.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 3.5


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50113839
PNG
(CHEMBL82285 | {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHE...)
Show SMILES O=C(c1c(sc2ccccc12)-c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)nc1
Show InChI InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2
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374n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Saccharopepesin


(Saccharomyces cerevisiae)
BDBM50113847
PNG
(1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohex...)
Show SMILES CSC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC#C)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29+/m1/s1
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400n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against saccharopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113835
PNG
(4-Fluoro-benzylamine | 4-fluorobenzylamine | CHEMB...)
Show SMILES NCc1ccc(F)cc1
Show InChI InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
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430n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Glutamine synthetase


(Homo sapiens (Human))
BDBM50113828
PNG
(CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30?,31?,32+/m1/s1
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850n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Glutamine synthetase


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50113855
PNG
(2,2-Difluoro-3,3-dihydroxy-6-methyl-4-{3-methyl-2-...)
Show SMILES CNC(=O)C(F)(F)C(O)(O)[C@@H](CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C24H44F2N4O6/c1-12(2)10-16(24(35,36)23(25,26)22(34)27-9)28-20(32)19(15(7)8)30-21(33)18(14(5)6)29-17(31)11-13(3)4/h12-16,18-19,35-36H,10-11H2,1-9H3,(H,27,34)(H,28,32)(H,29,31)(H,30,33)/t16-,18?,19?/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113829
PNG
(C-Cyclohexyl-methylamine | CHEMBL1049 | Decarboxyl...)
Show SMILES NCC1CCCCC1
Show InChI InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2
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1.17E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113849
PNG
(3-[3-Oxo-3-piperidin-1-yl-2-(toluene-4-sulfonylami...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=[NH2+])C(=O)N1CCCCC1
Show InChI InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/p+1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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1.24E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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1.24E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50113854
PNG
(4-[3-Oxo-3-piperidin-1-yl-2-(toluene-4-sulfonylami...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(Cc1ccc(cc1)C(N)=[NH2+])C(=O)N1CCCCC1
Show InChI InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/p+1
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1.30E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine Thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
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2.70E+3n/an/an/an/an/an/a4.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 4.5


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291994
PNG
(2-[Hydroxy-(3-methyl-1-{3-methyl-2-[3-methyl-2-(3-...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26?,27-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Saccharopepesin


(Saccharomyces cerevisiae)
BDBM50113828
PNG
(CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30?,31?,32+/m1/s1
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3.74E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against saccharopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50113828
PNG
(CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30?,31?,32+/m1/s1
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3.80E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Cathepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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6.00E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine Thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50113843
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-3-[6-(2-py...)
Show SMILES Oc1ccc2c(Cc3ccc(OCCN4CCCC4)nc3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-12-31(33-23-24)38-20-18-35-15-3-4-16-35)32(39-30(28)22-26)25-6-9-27(10-7-25)37-19-17-34-13-1-2-14-34/h5-12,22-23,36H,1-4,13-21H2
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9.00E+3n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50113831
PNG
(2,2-Difluoro-3-hydroxy-6-methyl-4-{3-methyl-2-[3-m...)
Show SMILES CNC(=O)C(F)(F)C(O)[C@@H](CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C24H44F2N4O5/c1-12(2)10-16(20(32)24(25,26)23(35)27-9)28-21(33)19(15(7)8)30-22(34)18(14(5)6)29-17(31)11-13(3)4/h12-16,18-20,32H,10-11H2,1-9H3,(H,27,35)(H,28,33)(H,29,31)(H,30,34)/t16-,18?,19?,20?/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM10758
PNG
(14C-phenylethylamine | 2-phenylethan-1-amine | CHE...)
Show SMILES NCCc1ccccc1
Show InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
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1.10E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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1.33E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Saccharopepesin


(Saccharomyces cerevisiae)
BDBM50005417
PNG
(CHEMBL266334 | N-[(1-Cyclohexylmethyl-2,3-dihydrox...)
Show SMILES CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31?/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against saccharopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Triosephosphate isomerase (TIM)


(Homo sapiens (Human))
BDBM50113828
PNG
(CHEMBL311322 | {1-[1-(1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30?,31?,32+/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against Triosephosphate isomerase


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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1.84E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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1.84E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50113825
PNG
(1-[5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-quin...)
Show SMILES CC1CCN(C(C1)C([O-])=O)C(=O)C(CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2C[C@@H](C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14?,15-,17?,18?/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine Thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113840
PNG
(4-Phenyl-butylamine | 4-phenylbutylamine | CHEMBL7...)
Show SMILES NCCCCc1ccccc1
Show InChI InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
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2.00E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291996
PNG
(CHEMBL82364 | [Hydroxy-(3-methyl-1-{3-methyl-2-[3-...)
Show SMILES CCOC(=O)C[P@@](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21?,22+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50070629
PNG
(4-[2-(3-Benzenesulfonylamino-5-methyl-phenoxy)-eth...)
Show SMILES Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1
Show InChI InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)
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2.30E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine Thrombin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50113826
PNG
(3-Phenyl-propylamine | 3-phenylpropylamine | CHEMB...)
Show SMILES NCCCc1ccccc1
Show InChI InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
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3.25E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291997
PNG
(2-[(1-{3-Carbamoyl-2-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26?/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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5.90E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant serine racemase expressed in Escherichia coli Rosetta 2 (DE3) cells using L-serine as substrate by horseradish peroxi...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM14673
PNG
(Fragment 3 | Malonic Acid | propanedioic acid)
Show SMILES OC(=O)CC(O)=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
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6.60E+4n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Penicillopepsin


(Penicillium janthinellum)
BDBM50291995
PNG
(2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
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1.07E+5n/an/an/an/an/an/a5.5n/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against penicillopepsin at pH 5.5


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119563
PNG
(CHEBI:45969 | TRICARBALLYLIC ACID)
Show SMILES OC(=O)CC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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1.30E+6n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119565
PNG
(CHEMBL3617722)
Show SMILES CC[C@H](NS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O |r|
Show InChI InChI=1/C10H12N2O6S/c1-2-9(10(13)14)11-19(17,18)8-5-3-7(4-6-8)12(15)16/h3-6,9,11H,2H2,1H3,(H,13,14)/t9-/s2
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1.50E+6n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119562
PNG
(CHEMBL3617724)
Show SMILES OC(=O)NCS(=O)(=O)c1cccs1
Show InChI InChI=1S/C6H7NO4S2/c8-6(9)7-4-13(10,11)5-2-1-3-12-5/h1-3,7H,4H2,(H,8,9)
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1.50E+6n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119564
PNG
(CHEMBL3617723)
Show SMILES [#6]-[#7]-1-[#6](=O)-[#7](-[#6])-[#6](=O)\[#6](=[#6]\[#7]-[#6](-[#6]-[#6](-[#8])=O)-[#6](-[#8])=O)-[#6]-1=O
Show InChI InChI=1/C11H13N3O7/c1-13-8(17)5(9(18)14(2)11(13)21)4-12-6(10(19)20)3-7(15)16/h4,6,12H,3H2,1-2H3,(H,15,16)(H,19,20)
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1.70E+6n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119560
PNG
(CHEMBL3617727)
Show SMILES OCCSc1cc(CC(=O)COCC(O)=O)cc(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H15NO7S/c15-1-2-22-12-5-9(3-10(6-12)14(19)20)4-11(16)7-21-8-13(17)18/h3,5-6,15H,1-2,4,7-8H2,(H,17,18)
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4.50E+6n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Serine racemase


(Homo sapiens (Human))
BDBM50119561
PNG
(CHEMBL3617725)
Show SMILES OC(=O)CC1(CN2CCC1CC2)C(O)=O |THB:3:4:8.7:10.11,12:4:8.7:10.11,(0,2.93,;-1.3,2.21,;-2.57,2.97,;-1.32,.35,;.3,-.59,;2.12,-3.48,;-1.06,-4.26,;.27,-3.48,;.27,-1.94,;-1.06,-1.19,;-2.37,-1.94,;-2.37,-3.48,;1.9,.37,;3.19,-.37,;1.89,1.85,)|
Show InChI InChI=1/C10H15NO4/c12-8(13)5-10(9(14)15)6-11-3-1-7(10)2-4-11/h7H,1-6H2,(H,12,13)(H,14,15)
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>1.00E+7n/an/an/an/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged purified human recombinant serine racemase expressed in Escherichia coli BL21 Codonplus (DE3)-RIL cells assessed as red...


Bioorg Med Chem Lett 25: 4297-303 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KHX
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423697
PNG
(CHEMBL568986)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C27H42N6O9S/c1-4-14(2)22(27(41)42)33-26(40)20(13-34)32-24(38)18(11-15-5-7-16(35)8-6-15)31-25(39)19(12-21(29)36)30-23(37)17(28)9-10-43-3/h5-8,14,17-20,22,34-35H,4,9-13,28H2,1-3H3,(H2,29,36)(H,30,37)(H,31,39)(H,32,38)(H,33,40)(H,41,42)/t14-,17-,18-,19-,20-,22-/m0/s1
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n/an/an/a 6.03E+4n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423698
PNG
(CHEMBL568987)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C33H46N6O8S/c1-4-19(2)28(33(46)47)39-32(45)25(16-20-8-6-5-7-9-20)38-30(43)24(17-21-10-12-22(40)13-11-21)37-31(44)26(18-27(35)41)36-29(42)23(34)14-15-48-3/h5-13,19,23-26,28,40H,4,14-18,34H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)(H,39,45)(H,46,47)/t19-,23-,24-,25-,26-,28-/m0/s1
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n/an/an/a 1.91E+5n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423699
PNG
(CHEMBL571766)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C23H42N6O7S/c1-6-13(4)19(23(35)36)29-18(31)11-26-21(33)15(9-12(2)3)28-22(34)16(10-17(25)30)27-20(32)14(24)7-8-37-5/h12-16,19H,6-11,24H2,1-5H3,(H2,25,30)(H,26,33)(H,27,32)(H,28,34)(H,29,31)(H,35,36)/t13-,14-,15-,16-,19-/m0/s1
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n/an/an/a 5.75E+5n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423700
PNG
(CHEMBL568812)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C21H36N6O9S/c1-4-10(2)17(21(35)36)27-15(29)9-24-19(33)13(8-16(30)31)26-20(34)12(7-14(23)28)25-18(32)11(22)5-6-37-3/h10-13,17H,4-9,22H2,1-3H3,(H2,23,28)(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)(H,35,36)/t10-,11-,12-,13-,17-/m0/s1
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n/an/an/a 1.02E+6n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423701
PNG
(CHEMBL576268)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C22H38N6O9S/c1-4-11(2)18(22(36)37)28-16(30)10-25-20(34)13(5-6-17(31)32)26-21(35)14(9-15(24)29)27-19(33)12(23)7-8-38-3/h11-14,18H,4-10,23H2,1-3H3,(H2,24,29)(H,25,34)(H,26,35)(H,27,33)(H,28,30)(H,31,32)(H,36,37)/t11-,12-,13-,14-,18-/m0/s1
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n/an/an/a 2.29E+6n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423702
PNG
(CHEMBL585737)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(O)=O |r|
Show InChI InChI=1S/C24H42N6O10S/c1-5-11(2)18(24(39)40)29-23(38)19(12(3)31)30-21(36)14(6-7-17(33)34)27-22(37)15(10-16(26)32)28-20(35)13(25)8-9-41-4/h11-15,18-19,31H,5-10,25H2,1-4H3,(H2,26,32)(H,27,37)(H,28,35)(H,29,38)(H,30,36)(H,33,34)(H,39,40)/t11-,12+,13-,14-,15-,18-,19-/m0/s1
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n/an/an/a 3.39E+6n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423703
PNG
(CHEMBL582831)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C25H44N6O7S/c1-6-14(4)20(25(37)38)30-23(35)17-8-7-10-31(17)24(36)19(13(2)3)29-22(34)16(12-18(27)32)28-21(33)15(26)9-11-39-5/h13-17,19-20H,6-12,26H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,37,38)/t14-,15-,16-,17-,19-,20-/m0/s1
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n/an/an/a 3.31E+6n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50240485
PNG
(18:0 | C18:0 | CH3-[CH2]16-COOH | CHEMBL46403 | Oc...)
Show SMILES CCCCCCCCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
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n/an/an/a 8.00E+4n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against Adipocyte lipid binding protein


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cysteine synthase


(Haemophilus influenzae (strain ATCC 51907 / DSM 11...)
BDBM50423704
PNG
(CHEMBL567022)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCSC)C(O)=O |r|
Show InChI InChI=1S/C26H42N8O7S/c1-4-14(2)21(26(40)41)33-23(37)17(10-15-12-29-13-30-15)31-24(38)19-6-5-8-34(19)25(39)18(11-20(28)35)32-22(36)16(27)7-9-42-3/h12-14,16-19,21H,4-11,27H2,1-3H3,(H2,28,35)(H,29,30)(H,31,38)(H,32,36)(H,33,37)(H,40,41)/t14-,16-,17-,18-,19-,21-/m0/s1
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n/an/an/a 7.08E+6n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity to Haemophilus influenzae O-acetylserine sulfhydrylase expressed in Escherichia coli BL21 (DE3) by fluorescence emission spectra ana...


J Med Chem 53: 345-56 (2010)


Article DOI: 10.1021/jm901325e
BindingDB Entry DOI: 10.7270/Q2QZ2C8P
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50250904
PNG
(CHEMBL460657 | Elaidinsaeure | elaidic acid | tran...)
Show SMILES CCCCCCCC\C=C\CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
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n/an/an/a 5.80E+4n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against Adipocyte lipid binding protein


J Med Chem 45: 2469-83 (2002)


BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
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