Found 602 hits with Last Name = 'habulihaz' and Initial = 'b' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137257
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137261
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)| Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137271
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCCC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;8.62,-7.74,;10.15,-7.9,;10.79,-6.5,;9.64,-5.47,)| Show InChI InChI=1S/C19H26F3N3O4S/c20-19(21,22)29-15-7-9-16(10-8-15)30(27,28)24-14-5-3-13(4-6-14)17(23)18(26)25-11-1-2-12-25/h7-10,13-14,17,24H,1-6,11-12,23H2/t13-,14-,17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137253
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.09,-2.17,;2.09,-.63,;2.09,.91,;.75,1.67,;-.57,.91,;-.57,-.63,;.75,-1.4,;-1.9,1.69,;-3.23,.93,;-3.23,-.61,;-4.57,1.69,;-5.89,.93,;-7.24,1.69,;-7.24,3.24,;-8.57,4.01,;-5.89,4.01,;-5.87,5.54,;-4.57,3.24,;3.41,-1.4,;3.41,-2.93,;4.74,-.63,;4.74,.91,;6.07,-1.4,;7.39,-.63,;8.54,-1.67,;7.9,-3.05,;6.39,-2.9,)| Show InChI InChI=1S/C18H23F2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137272
(CHEMBL3084944 | Naphthalene-1-carboxylic acid [4-(...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.23,(12.92,.92,;11.58,.16,;10.25,-.63,;10.25,-2.17,;11.58,-2.92,;12.91,-2.17,;12.91,-.63,;11.58,-4.46,;12.91,-5.23,;14.24,-4.46,;12.91,-6.77,;11.58,-7.54,;11.58,-9.08,;12.91,-9.85,;14.24,-9.06,;15.57,-9.83,;16.89,-9.06,;16.88,-7.52,;15.55,-6.77,;14.24,-7.54,;11.58,1.7,;10.25,2.47,;12.91,2.47,;12.91,4.01,;14.24,1.7,;15.66,2.33,;16.69,1.18,;15.92,-.16,;14.4,.16,)| Show InChI InChI=1S/C23H29N3O2/c24-21(23(28)26-14-3-4-15-26)17-10-12-18(13-11-17)25-22(27)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-9,17-18,21H,3-4,10-15,24H2,(H,25,27)/t17-,18-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137264
(CHEMBL3084949 | Naphthalene-1-carboxylic acid [4-(...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;3.06,-7.68,;1.75,-8.45,;.42,-7.68,;.42,-6.14,;1.75,-5.39,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-12-13-28-14-25)16-8-10-17(11-9-16)24-21(26)19-7-3-5-15-4-1-2-6-18(15)19/h1-7,16-17,20H,8-14,23H2,(H,24,26)/t16-,17-,20-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140521
(CHEMBL25437 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.7,(5.83,-7.06,;5.83,-5.5,;4.5,-4.73,;4.5,-3.19,;3.16,-2.42,;1.83,-3.19,;1.83,-4.73,;3.16,-5.5,;.48,-2.39,;-.86,-3.16,;-.07,-4.51,;-2.2,-3.94,;-1.63,-1.81,;-.86,-.48,;-1.63,.86,;-3.18,.86,;-3.97,2.2,;-3.95,-.48,;-3.18,-1.81,;-3.97,-3.14,;7.16,-4.73,;7.16,-3.19,;8.51,-5.5,;9.85,-4.73,;11,-5.78,;10.37,-7.18,;8.84,-7.02,)| Show InChI InChI=1S/C18H25F2N3O3S/c19-13-5-8-16(15(20)11-13)27(25,26)22-14-6-3-12(4-7-14)17(21)18(24)23-9-1-2-10-23/h5,8,11-12,14,17,22H,1-4,6-7,9-10,21H2/t12-,14-,17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137260
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)| Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50265158
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)| Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50137270
(CHEMBL3084938 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolid...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:23.25,(10.79,7.46,;12.14,6.7,;10.81,5.91,;10.81,4.36,;12.14,3.6,;13.47,4.36,;13.47,5.91,;12.14,2.06,;13.48,1.29,;13.48,-.26,;14.81,2.06,;14.81,.51,;16.12,1.29,;17.45,.53,;17.45,-1.03,;18.8,-1.8,;20.13,-1.03,;20.13,.51,;21.47,-1.8,;21.46,-3.34,;22.81,-1.03,;16.12,-1.78,;14.79,-1.01,;12.14,8.23,;10.8,9,;13.48,9.01,;13.48,10.55,;14.81,8.24,;14.97,6.7,;16.48,6.38,;17.26,7.72,;16.21,8.85,)| Show InChI InChI=1S/C21H33N5O4S/c1-25(2)21(28)23-16-9-11-18(12-10-16)31(29,30)24-17-7-5-15(6-8-17)19(22)20(27)26-13-3-4-14-26/h9-12,15,17,19,24H,3-8,13-14,22H2,1-2H3,(H,23,28)/t15-,17-,19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Binding affinity for Potassium channel HERG Kv11.1 |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50151798
(CHEMBL186877 | [6-(2,4-Dichloro-phenyl)-2-(3,5-dim...)Show SMILES COc1cc(OC)cc(c1)-c1nc(N(C)C)c(CN(C)C)c(n1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C23H26Cl2N4O2/c1-28(2)13-19-21(18-8-7-15(24)11-20(18)25)26-22(27-23(19)29(3)4)14-9-16(30-5)12-17(10-14)31-6/h7-12H,13H2,1-6H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co.
Curated by ChEMBL
| Assay Description
Inhibitory concentration against Dipeptidyl peptidase IV |
Bioorg Med Chem Lett 14: 4759-62 (2004)
Article DOI: 10.1016/j.bmcl.2004.06.099
BindingDB Entry DOI: 10.7270/Q2XK8F1Q |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153406
(CHEMBL366290 | Trifluoro-acetate3-{(R)-4-[4-((S)-1...)Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O Show InChI InChI=1S/C26H31F2N3O5S/c1-15(2)24(26(34)35)36-20-6-3-16(4-7-20)12-30-25(33)22-13-37-14-31(22)23(32)11-19(29)10-17-9-18(27)5-8-21(17)28/h3-9,15,19,22,24H,10-14,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t19?,22-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153384
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153395
(CHEMBL364140 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(cc2F)C(F)(F)F)cc1)C(O)=O Show InChI InChI=1S/C28H33F4N3O5/c1-16(2)25(27(38)39)40-21-9-5-17(6-10-21)15-34-26(37)23-4-3-11-35(23)24(36)14-20(33)12-18-7-8-19(13-22(18)29)28(30,31)32/h5-10,13,16,20,23,25H,3-4,11-12,14-15,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t20?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.830 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244700
((S)-2-(2-fluoro-5-((6-methoxy-3-(4-methoxybenzoyl)...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12 |r| Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244702
((S)-2-(2-chloro-5-((6-methoxy-3-(4-methoxybenzoyl)...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12 |r| Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | <1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244556
((2S)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)Show SMILES C[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r| Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153412
(CHEMBL184527 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(Cl)ccc2F)cc1)C(O)=O Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153398
(CHEMBL364103 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(O)=O Show InChI InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/p+1/t18?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153415
(CHEMBL366048 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(F)cc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-9-5-17(6-10-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)12-18-7-8-19(29)13-22(18)28/h5-10,13,16,20,23,25H,3-4,11-12,14-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153396
(CHEMBL364100 | Trifluoro-acetate3-{(S)-2-[4-((S)-1...)Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244699
((S)-2-(4-fluoro-3-((6-methoxy-3-(4-methoxybenzoyl)...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(OC)ccc12 |r| Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50173356
(1-(4-tert-Butyl-phenyl)-5-(4-chloro-1H-pyrrol-2-yl...)Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3cc(Cl)c[nH]3)ccc12 Show InChI InChI=1S/C30H24ClF3N2O4/c1-29(2,3)17-7-9-20(10-8-17)36-24-12-11-22(39-25-14-19(31)16-35-25)15-23(24)27(26(36)28(37)38)40-21-6-4-5-18(13-21)30(32,33)34/h4-16,35H,1-3H3,(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay |
Bioorg Med Chem Lett 15: 5035-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.002
BindingDB Entry DOI: 10.7270/Q27H1J56 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244701
((S)-2-(4-chloro-3-((6-methoxy-3-(4-methoxybenzoyl)...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2Cl)c2nc(OC)ccc12 |r| Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50265158
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)| Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against dipeptidyl-peptidase IV. |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50499796
(CHEMBL3742110)Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:34| Show InChI InChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,37+,38+/m1/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.99 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs |
Bioorg Med Chem Lett 25: 5813-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244750
((S)-2-(2-chloro-5-((6-chloro-3-(4-chlorophenoxy)-2...)Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(Cl)nc23)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244748
((S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-6-fluoro-2...)Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(F)nc23)ccc1Cl)C(O)=O |r| Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50499806
(CHEMBL3740011)Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33| Show InChI InChI=1S/C37H62N6O4/c1-21(2)23(5)32(6)15-16-34(8)24-11-12-27-33(7)18-46-20-37(27,25(24)13-14-35(34,9)28(32)30(44)45)17-26(43-41-31(38)40-42-43)29(33)47-19-36(10,39)22(3)4/h13,21-24,26-29H,11-12,14-20,39H2,1-10H3,(H2,38,41)(H,44,45)/t23-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+,37+/m1/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.05 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs |
Bioorg Med Chem Lett 25: 5813-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153403
(CHEMBL365837 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)Show SMILES CC(C)C(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244657
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimet...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(C)ccc12 |r| Show InChI InChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244609
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2ncccc12 |r| Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)17-6-8-19(33-3)9-7-17)21-5-4-12-28-25(21)29(15)14-18-13-20(10-11-22(18)27)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50173344
(1-(4-tert-Butyl-phenyl)-3-(3-trifluoromethyl-pheno...)Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3cc(c[nH]3)C(F)(F)F)ccc12 Show InChI InChI=1S/C31H24F6N2O4/c1-29(2,3)17-7-9-20(10-8-17)39-24-12-11-22(42-25-14-19(16-38-25)31(35,36)37)15-23(24)27(26(39)28(40)41)43-21-6-4-5-18(13-21)30(32,33)34/h4-16,38H,1-3H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay |
Bioorg Med Chem Lett 15: 5035-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.002
BindingDB Entry DOI: 10.7270/Q27H1J56 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153418
(CHEMBL365838 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)Show SMILES CCCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O Show InChI InChI=1S/C28H36FN3O5/c1-2-3-10-25(28(35)36)37-22-13-11-19(12-14-22)18-31-27(34)24-9-6-15-32(24)26(33)17-21(30)16-20-7-4-5-8-23(20)29/h4-5,7-8,11-14,21,24-25H,2-3,6,9-10,15-18,30H2,1H3,(H,31,34)(H,35,36)/p+1/t21?,24-,25?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153409
(CHEMBL365010 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)Show SMILES CCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O Show InChI InChI=1S/C26H32FN3O5/c1-2-23(26(33)34)35-20-11-9-17(10-12-20)16-29-25(32)22-8-5-13-30(22)24(31)15-19(28)14-18-6-3-4-7-21(18)27/h3-4,6-7,9-12,19,22-23H,2,5,8,13-16,28H2,1H3,(H,29,32)(H,33,34)/p+1/t19?,22-,23?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50499797
(CHEMBL3742052)Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:35| Show InChI InChI=1S/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.32 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs |
Bioorg Med Chem Lett 25: 5813-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 2
(Homo sapiens (Human)) | BDBM50137259
(CHEMBL3084937 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:23.25,(4.87,-1.51,;6.21,-2.27,;4.88,-3.06,;4.88,-4.6,;6.21,-5.35,;7.54,-4.6,;7.54,-3.06,;6.21,-6.89,;7.54,-7.66,;8.87,-6.89,;7.54,-9.2,;8.87,-8.43,;10.18,-7.66,;11.51,-8.43,;11.51,-9.97,;12.84,-10.74,;14.19,-9.97,;15.52,-10.74,;14.19,-8.43,;15.52,-7.66,;12.84,-7.66,;10.18,-10.74,;8.85,-9.97,;6.21,-.73,;4.88,.04,;7.54,.05,;7.54,1.59,;8.87,-.73,;10.27,-.1,;11.32,-1.24,;10.55,-2.59,;9.04,-2.27,)| Show InChI InChI=1S/C20H31N5O4S2/c1-24(2)20(27)22-15-7-9-17(10-8-15)31(28,29)23-16-5-3-14(4-6-16)18(21)19(26)25-11-12-30-13-25/h7-10,14,16,18,23H,3-6,11-13,21H2,1-2H3,(H,22,27)/t14-,16-,18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP). |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50137259
(CHEMBL3084937 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:23.25,(4.87,-1.51,;6.21,-2.27,;4.88,-3.06,;4.88,-4.6,;6.21,-5.35,;7.54,-4.6,;7.54,-3.06,;6.21,-6.89,;7.54,-7.66,;8.87,-6.89,;7.54,-9.2,;8.87,-8.43,;10.18,-7.66,;11.51,-8.43,;11.51,-9.97,;12.84,-10.74,;14.19,-9.97,;15.52,-10.74,;14.19,-8.43,;15.52,-7.66,;12.84,-7.66,;10.18,-10.74,;8.85,-9.97,;6.21,-.73,;4.88,.04,;7.54,.05,;7.54,1.59,;8.87,-.73,;10.27,-.1,;11.32,-1.24,;10.55,-2.59,;9.04,-2.27,)| Show InChI InChI=1S/C20H31N5O4S2/c1-24(2)20(27)22-15-7-9-17(10-8-15)31(28,29)23-16-5-3-14(4-6-16)18(21)19(26)25-11-12-30-13-25/h7-10,14,16,18,23H,3-6,11-13,21H2,1-2H3,(H,22,27)/t14-,16-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against dipeptidyl-peptidase IV. |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153382
(CHEMBL183289 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(O)=O Show InChI InChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t15?,18-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50137248
(CHEMBL3084956 | Quinoline-3-carboxylic acid [4-((S...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cnc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C21H26N4O2S/c22-19(21(27)25-9-10-28-13-25)14-5-7-17(8-6-14)24-20(26)16-11-15-3-1-2-4-18(15)23-12-16/h1-4,11-12,14,17,19H,5-10,13,22H2,(H,24,26)/t14-,17-,19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against dipeptidyl-peptidase IV. |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 2
(Homo sapiens (Human)) | BDBM50137248
(CHEMBL3084956 | Quinoline-3-carboxylic acid [4-((S...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cnc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C21H26N4O2S/c22-19(21(27)25-9-10-28-13-25)14-5-7-17(8-6-14)24-20(26)16-11-15-3-1-2-4-18(15)23-12-16/h1-4,11-12,14,17,19H,5-10,13,22H2,(H,24,26)/t14-,17-,19-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP). |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153413
(CHEMBL184177 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)c(cc2F)C(F)(F)F)cc1)C(O)=O Show InChI InChI=1S/C28H32F5N3O5/c1-15(2)25(27(39)40)41-19-7-5-16(6-8-19)14-35-26(38)23-4-3-9-36(23)24(37)12-18(34)10-17-11-22(30)20(13-21(17)29)28(31,32)33/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,34H2,1-2H3,(H,35,38)(H,39,40)/p+1/t18?,23-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50499793
(CHEMBL3739474)Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OC[C@](C)(N)C(C)C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:30| Show InChI InChI=1S/C38H63NO6/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-43-21-38(29,27(26)14-15-36(35,10)30(33)32(41)42)18-28(45-25(6)40)31(34)44-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,41,42)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.53 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs |
Bioorg Med Chem Lett 25: 5813-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50153411
(CHEMBL365836 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)Show SMILES CCCC(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O Show InChI InChI=1S/C27H34FN3O5/c1-2-6-24(27(34)35)36-21-12-10-18(11-13-21)17-30-26(33)23-9-5-14-31(23)25(32)16-20(29)15-19-7-3-4-8-22(19)28/h3-4,7-8,10-13,20,23-24H,2,5-6,9,14-17,29H2,1H3,(H,30,33)(H,34,35)/p+1/t20?,23-,24?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV |
Bioorg Med Chem Lett 14: 5151-5 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2 |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50137257
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against dipeptidyl-peptidase IV. |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Dipeptidyl peptidase 2
(Homo sapiens (Human)) | BDBM50137257
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)| Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck & Co. Inc.
Curated by ChEMBL
| Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP). |
Bioorg Med Chem Lett 14: 43-6 (2003)
BindingDB Entry DOI: 10.7270/Q26972ZM |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50244610
((S)-2-(2-fluoro-5-((3-(4-methoxybenzoyl)-2-methyl-...)Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2ncccc12 |r| Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21 |
Bioorg Med Chem Lett 18: 4798-801 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50173351
(1-(4-tert-Butyl-phenyl)-5-(1H-pyrrol-2-yloxy)-3-(3...)Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2cc(Oc3ccc[nH]3)ccc12 Show InChI InChI=1S/C30H25F3N2O4/c1-29(2,3)18-9-11-20(12-10-18)35-24-14-13-22(38-25-8-5-15-34-25)17-23(24)27(26(35)28(36)37)39-21-7-4-6-19(16-21)30(31,32)33/h4-17,34H,1-3H3,(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay |
Bioorg Med Chem Lett 15: 5035-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.002
BindingDB Entry DOI: 10.7270/Q27H1J56 |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50499808
(CHEMBL3741296)Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36| Show InChI InChI=1S/C40H68N6O4/c1-12-19-42-39(11,25(4)5)22-50-32-29(46-44-34(41)43-45-46)20-40-23-49-21-36(32,8)30(40)14-13-27-28(40)15-16-38(10)31(33(47)48)35(7,26(6)24(2)3)17-18-37(27,38)9/h15,24-27,29-32,42H,12-14,16-23H2,1-11H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39+,40+/m1/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs |
Bioorg Med Chem Lett 25: 5813-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50173359
(1-(4-tert-Butyl-phenyl)-3-(3-trifluoromethyl-pheno...)Show SMILES CC(C)(C)c1ccc(cc1)-n1c(C(O)=O)c(Oc2cccc(c2)C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C26H22F3NO3/c1-25(2,3)16-11-13-18(14-12-16)30-21-10-5-4-9-20(21)23(22(30)24(31)32)33-19-8-6-7-17(15-19)26(27,28)29/h4-15H,1-3H3,(H,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration against human peroxisome proliferator activated receptor gamma in SPA assay |
Bioorg Med Chem Lett 15: 5035-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.002
BindingDB Entry DOI: 10.7270/Q27H1J56 |
More data for this
Ligand-Target Pair | |
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