Found 2240 hits with Last Name = 'patel' and Initial = 'ra' 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 UniProtKB/TrEMBL
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 UniProtKB/TrEMBL
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)) | BDBM50140533
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSC1 |wU:1.0,5.8,wD:2.7,(5.64,-7.78,;5.64,-6.24,;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,;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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140529
(CHEMBL423108 | N-{4-[(S)-1-Amino-2-(3,3-difluoro-p...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC(F)(F)C1 |wU:1.0,5.8,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.85,-9.27,;9.67,-9.37,;8.62,-7.74,)| Show InChI InChI=1S/C19H24F5N3O4S/c20-18(21)9-10-27(11-18)17(28)16(25)12-1-3-13(4-2-12)26-32(29,30)15-7-5-14(6-8-15)31-19(22,23)24/h5-8,12-13,16,26H,1-4,9-11,25H2/t12-,13-,16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140535
(CHEMBL281178 | N-{4-[(S)-1-Amino-2-((S)-3-fluoro-p...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CC[C@H](F)C1 |wU:1.0,5.8,wD:2.2,28.30,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.9,-9.23,;8.62,-7.74,)| Show InChI InChI=1S/C19H25F4N3O4S/c20-13-9-10-26(11-13)18(27)17(24)12-1-3-14(4-2-12)25-31(28,29)16-7-5-15(6-8-16)30-19(21,22)23/h5-8,12-14,17,25H,1-4,9-11,24H2/t12-,13-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140538
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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 UniProtKB/TrEMBL
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)) | BDBM50140523
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.41,-2.93,;3.41,-1.4,;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,;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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140525
(CHEMBL281561 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-p...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CC[C@@H](F)C1 |wU:1.0,5.8,28.30,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.9,-9.23,;8.62,-7.74,)| Show InChI InChI=1S/C19H25F4N3O4S/c20-13-9-10-26(11-13)18(27)17(24)12-1-3-14(4-2-12)25-31(28,29)16-7-5-15(6-8-16)30-19(21,22)23/h5-8,12-14,17,25H,1-4,9-11,24H2/t12-,13-,14-,17+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140516
(CHEMBL23110 | N-{4-[(S)-1-Amino-2-(3,3-difluoro-py...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(F)(F)C1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-5.48,.23,;-6.83,1,;-6.83,2.56,;-8.18,3.33,;-5.48,3.33,;-5.46,4.87,;-4.15,2.56,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;9.08,-5.14,;7.54,-5.07,;6.86,-3.62,)| Show InChI InChI=1S/C19H23F4N3O2/c20-14-6-3-12(9-15(14)21)17(27)25-13-4-1-11(2-5-13)16(24)18(28)26-8-7-19(22,23)10-26/h3,6,9,11,13,16H,1-2,4-5,7-8,10,24H2,(H,25,27)/t11-,13-,16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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)) | BDBM50140513
(CHEMBL23660 | N-{4-[(S)-1-Amino-2-((S)-3-fluoro-py...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CC[C@H](F)C1 |wU:5.8,1.0,wD:2.7,24.26,(7.35,-11.7,;7.35,-10.16,;6.02,-9.4,;6.02,-7.85,;4.67,-7.08,;3.35,-7.85,;3.35,-9.4,;4.67,-10.16,;2.01,-7.06,;.68,-7.81,;.68,-9.37,;-.65,-7.06,;-2,-7.81,;-3.32,-7.06,;-3.32,-5.51,;-4.67,-4.74,;-1.98,-4.74,;-1.97,-3.2,;-.65,-5.51,;8.67,-9.4,;8.67,-7.85,;10,-10.16,;11.34,-9.4,;12.49,-10.44,;11.86,-11.82,;12.61,-13.15,;10.33,-11.67,)| Show InChI InChI=1S/C19H24F3N3O2/c20-13-7-8-25(10-13)19(27)17(23)11-1-4-14(5-2-11)24-18(26)12-3-6-15(21)16(22)9-12/h3,6,9,11,13-14,17H,1-2,4-5,7-8,10,23H2,(H,24,26)/t11-,13-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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)) | BDBM50140536
((S)-2-Amino-2-cyclohexyl-1-thiazolidin-3-yl-ethano...)Show InChI InChI=1S/C11H20N2OS/c12-10(9-4-2-1-3-5-9)11(14)13-6-7-15-8-13/h9-10H,1-8,12H2/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140526
(CHEMBL278558 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidi...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.2,(3.41,-2.93,;3.41,-1.4,;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,;4.74,-.63,;4.74,.91,;6.07,-1.4,;6.39,-2.9,;7.9,-3.05,;8.54,-1.67,;7.39,-.63,)| Show InChI InChI=1S/C19H25F2N3O2/c20-15-8-5-13(11-16(15)21)18(25)23-14-6-3-12(4-7-14)17(22)19(26)24-9-1-2-10-24/h5,8,11-12,14,17H,1-4,6-7,9-10,22H2,(H,23,25)/t12-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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)) | BDBM50140512
(CHEMBL23891 | {4-[(S)-1-Amino-2-((S)-3-fluoro-pyrr...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H](F)C1 |wU:5.8,1.0,wD:2.2,24.26,(5.79,-6.89,;5.79,-5.34,;4.46,-4.57,;4.46,-3.02,;3.12,-2.25,;1.8,-3.02,;1.8,-4.57,;3.12,-5.34,;.45,-2.22,;-.88,-2.99,;-.88,-4.55,;-2.22,-2.22,;-3.56,-2.99,;-4.89,-2.22,;-4.89,-.68,;-6.22,.09,;-7.57,-.68,;-7.57,-2.22,;-6.23,-2.99,;7.12,-4.57,;7.12,-3.02,;8.45,-5.34,;9.79,-4.57,;10.94,-5.6,;10.31,-7,;11.08,-8.36,;8.78,-6.84,)| Show InChI InChI=1S/C20H28FN3O3/c21-16-10-11-24(12-16)19(25)18(22)15-6-8-17(9-7-15)23-20(26)27-13-14-4-2-1-3-5-14/h1-5,15-18H,6-13,22H2,(H,23,26)/t15-,16-,17-,18-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140517
(CHEMBL283368 | N-[4-((S)-1-Amino-2-oxo-2-thiazolid...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-4.15,2.56,;-5.48,3.33,;-6.83,2.56,;-6.83,1,;-5.48,.23,;-5.48,-1.31,;-7.02,-1.31,;-3.94,-1.31,;-5.48,-2.85,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;6.86,-3.62,)| Show InChI InChI=1S/C19H24F3N3O2S/c20-19(21,22)15-4-2-1-3-14(15)17(26)24-13-7-5-12(6-8-13)16(23)18(27)25-9-10-28-11-25/h1-4,12-13,16H,5-11,23H2,(H,24,26)/t12-,13-,16-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 3.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140515
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;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,;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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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)) | BDBM50140518
(CHEMBL279944 | {4-[(S)-1-Amino-2-(3,3-difluoro-pyr...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)C1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;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,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;8.68,-5.74,;10.11,-4.85,;7.18,-4.05,)| Show InChI InChI=1S/C20H27F2N3O3/c21-20(22)10-11-25(13-20)18(26)17(23)15-6-8-16(9-7-15)24-19(27)28-12-14-4-2-1-3-5-14/h1-5,15-17H,6-13,23H2,(H,24,27)/t15-,16-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140531
(CHEMBL277693 | {4-[(S)-1-Amino-2-((R)-3-fluoro-pyr...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H](F)C1 |wU:5.8,1.0,24.26,wD:2.2,(5.79,-6.89,;5.79,-5.34,;4.46,-4.57,;4.46,-3.02,;3.12,-2.25,;1.8,-3.02,;1.8,-4.57,;3.12,-5.34,;.45,-2.22,;-.88,-2.99,;-.88,-4.55,;-2.22,-2.22,;-3.56,-2.99,;-4.89,-2.22,;-4.89,-.68,;-6.22,.09,;-7.57,-.68,;-7.57,-2.22,;-6.23,-2.99,;7.12,-4.57,;7.12,-3.02,;8.45,-5.34,;9.79,-4.57,;10.94,-5.6,;10.31,-7,;11.08,-8.36,;8.78,-6.84,)| Show InChI InChI=1S/C20H28FN3O3/c21-16-10-11-24(12-16)19(25)18(22)15-6-8-17(9-7-15)23-20(26)27-13-14-4-2-1-3-5-14/h1-5,15-18H,6-13,22H2,(H,23,26)/t15-,16-,17-,18+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM11463
(CHEMBL22310 | N-{4-[(1S)-1-amino-2-[(3S)-3-fluorop...)Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1 |r,wU:4.7,19.21,1.0,wD:1.1,26.28,(1.34,.92,;-.05,.24,;-.05,1.79,;-1.38,2.56,;-2.72,1.79,;-2.72,.24,;-1.38,-.53,;-4.05,2.56,;-5.38,1.78,;-6.47,.7,;-4.29,.7,;-6.72,2.55,;-6.72,4.1,;-8.05,4.87,;-9.38,4.1,;-10.72,4.87,;-9.38,2.55,;-8.05,1.78,;-8.05,.24,;1.29,-.53,;1.29,-2.07,;2.62,.24,;2.62,1.78,;3.95,-.53,;5.2,.38,;6.44,-.53,;5.97,-1.99,;6.87,-3.24,;4.43,-1.99,)| Show InChI InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/t11-,13-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140522
(CHEMBL283309 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-p...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CC[C@@H](F)C1 |wU:1.0,5.8,25.27,wD:2.7,(5.89,-7.16,;5.89,-5.61,;4.56,-4.84,;4.56,-3.3,;3.22,-2.53,;1.89,-3.3,;1.89,-4.84,;3.22,-5.61,;.54,-2.5,;-.79,-3.27,;-.02,-4.62,;-2.14,-4.04,;-1.56,-1.92,;-.79,-.59,;-1.56,.74,;-3.12,.74,;-3.89,2.08,;-3.89,-.59,;-3.12,-1.92,;-3.89,-3.25,;7.22,-4.84,;7.22,-3.3,;8.55,-5.61,;9.89,-4.84,;11.04,-5.89,;10.41,-7.28,;11.16,-8.61,;8.87,-7.12,)| Show InChI InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/t11-,13-,14-,17+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 5.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140524
(CHEMBL23924 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-py...)Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CC[C@@H](F)C1 |wU:5.8,1.0,24.26,wD:2.7,(7.35,-11.7,;7.35,-10.16,;6.02,-9.4,;6.02,-7.85,;4.67,-7.08,;3.35,-7.85,;3.35,-9.4,;4.67,-10.16,;2.01,-7.06,;.68,-7.81,;.68,-9.37,;-.65,-7.06,;-2,-7.81,;-3.32,-7.06,;-3.32,-5.51,;-4.67,-4.74,;-1.98,-4.74,;-1.97,-3.2,;-.65,-5.51,;8.67,-9.4,;8.67,-7.85,;10,-10.16,;11.34,-9.4,;12.49,-10.44,;11.86,-11.82,;12.61,-13.15,;10.33,-11.67,)| Show InChI InChI=1S/C19H24F3N3O2/c20-13-7-8-25(10-13)19(27)17(23)11-1-4-14(5-2-11)24-18(26)12-3-6-15(21)16(22)9-12/h3,6,9,11,13-14,17H,1-2,4-5,7-8,10,23H2,(H,24,26)/t11-,13-,14-,17+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 7.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140527
((S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidi...)Show InChI InChI=1S/C12H21FN2O/c13-10-6-7-15(8-10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-8,14H2/t10-,11-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| >9.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140539
((S)-2-Amino-2-cyclohexyl-1-((R)-3-fluoro-pyrrolidi...)Show InChI InChI=1S/C12H21FN2O/c13-10-6-7-15(8-10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-8,14H2/t10-,11+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| >9.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50140541
((S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-pyrrolidi...)Show InChI InChI=1S/C12H20F2N2O/c13-12(14)6-7-16(8-12)11(17)10(15)9-4-2-1-3-5-9/h9-10H,1-8,15H2/t10-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| >9.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity of the compound towards human ERG potassium ion channel was determined |
Bioorg Med Chem Lett 14: 1265-8 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.040 BindingDB Entry DOI: 10.7270/Q2G73D5Q |
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 UniProtKB/TrEMBL
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 | |
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 UniProtKB/TrEMBL
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 | |
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)) | BDBM50374938
(CHEMBL402163)Show SMILES [#6]S(=O)(=O)c1ccc(-c2noc(n2)-[#6@@H](-[#6]-[#6]-2-[#6]-[#6]-2)-[#6@H](-[#7])-[#6](\F)=[#6]-2/[#6]-[#6]-[#6]-[#6]-2)c(Cl)c1 |r| Show InChI InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 0.210 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co. Inc.
Curated by ChEMBL
| Assay Description Inhibition of human recombinant DPP4 expressed in insect cell |
Bioorg Med Chem Lett 18: 2409-13 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.050 BindingDB Entry DOI: 10.7270/Q2HD7WJ0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50215321
((3R,4R)-1-(2-oxo-2H-pyrimido[1,2-b]pyridazin-7-yl)...)Show SMILES [NH3+][C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1ccc2nc(=O)ccn2n1 Show InChI InChI=1S/C18H16F3N5O/c19-12-8-14(21)13(20)7-11(12)10-3-5-25(9-15(10)22)17-2-1-16-23-18(27)4-6-26(16)24-17/h1-2,4,6-8,10,15H,3,5,9,22H2/p+1/t10-,15+/m1/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 | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of DPP4 |
Bioorg Med Chem Lett 17: 4579-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.05.087 BindingDB Entry DOI: 10.7270/Q2M0454K |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11974
((3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methan...)Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc2CN(CCc2s1)C(=O)C[C@H](N)Cc1cc(F)ccc1F |r| Show InChI InChI=1S/C23H23F2N3O3S2/c1-33(30,31)18-5-2-14(3-6-18)23-27-20-13-28(9-8-21(20)32-23)22(29)12-17(26)11-15-10-16(24)4-7-19(15)25/h2-7,10,17H,8-9,11-13,26H2,1H3/t17-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m... |
Bioorg Med Chem Lett 15: 2253-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.03.012 BindingDB Entry DOI: 10.7270/Q2445JQ5 |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221971
((2S,3S)-3-(4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)c...)Show SMILES C[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)C1CCC(CC1)c1cccc2ncnn12 |wU:2.2,wD:1.0,(.48,-6.64,;.48,-8.18,;1.82,-8.95,;1.82,-10.49,;3.15,-8.18,;3.15,-6.64,;4.49,-8.95,;5.89,-8.33,;6.92,-9.48,;6.14,-10.81,;5.36,-12.14,;7.65,-11.13,;4.63,-10.49,;-.86,-8.95,;-.86,-10.5,;-2.19,-11.26,;-3.52,-10.5,;-3.52,-8.95,;-2.19,-8.18,;-4.85,-11.27,;-6.18,-10.5,;-7.51,-11.27,;-7.51,-12.81,;-6.17,-13.59,;-5.84,-15.09,;-4.31,-15.23,;-3.69,-13.82,;-4.85,-12.81,)| Show InChI InChI=1S/C20H27F2N5O/c1-13(18(23)19(28)26-10-9-20(21,22)11-26)14-5-7-15(8-6-14)16-3-2-4-17-24-12-25-27(16)17/h2-4,12-15,18H,5-11,23H2,1H3/t13-,14?,15?,18-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human DPP4 |
Bioorg Med Chem Lett 17: 5806-11 (2007)
Article DOI: 10.1016/j.bmcl.2007.08.049 BindingDB Entry DOI: 10.7270/Q2251HXN |
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)) | 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)) | 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 | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221444
((R)-1-((R)-8-((1H-1,2,4-triazol-1-yl)methyl)-2-(tr...)Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2[C@H]1Cn1cncn1)C(F)(F)F)Cc1cc(F)c(F)cc1F Show InChI InChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15-/m1/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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of DPP4 |
Bioorg Med Chem Lett 17: 5934-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.100 BindingDB Entry DOI: 10.7270/Q20C4VH0 |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50215346
((3R,4R)-1-(2-cyclopropyl-3-methyl-3H-imidazo[4,5-b...)Show SMILES Cn1c(nc2ccc(nc12)N1CC[C@@H]([C@@H]([NH3+])C1)c1cc(F)c(F)cc1F)C1CC1 Show InChI InChI=1S/C21H22F3N5/c1-28-20(11-2-3-11)26-18-4-5-19(27-21(18)28)29-7-6-12(17(25)10-29)13-8-15(23)16(24)9-14(13)22/h4-5,8-9,11-12,17H,2-3,6-7,10,25H2,1H3/p+1/t12-,17+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| 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 Inhibition of DPP4 |
Bioorg Med Chem Lett 17: 4579-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.05.087 BindingDB Entry DOI: 10.7270/Q2M0454K |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221449
((3R)-1-(8-((1H-imidazol-1-yl)methyl)-2-(trifluorom...)Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2C1Cn1ccnc1)C(F)(F)F)Cc1cc(F)c(F)cc1F |w:13.15| Show InChI InChI=1S/C20H19F6N7O/c21-13-8-15(23)14(22)6-11(13)5-12(27)7-17(34)32-3-4-33-18(29-19(30-33)20(24,25)26)16(32)9-31-2-1-28-10-31/h1-2,6,8,10,12,16H,3-5,7,9,27H2/t12-,16?/m1/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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of DPP4 |
Bioorg Med Chem Lett 17: 5934-9 (2007)
Article DOI: 10.1016/j.bmcl.2007.07.100 BindingDB Entry DOI: 10.7270/Q20C4VH0 |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM11225
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)-c1nnn[nH]1 |r| Show InChI InChI=1S/C23H26FN7O2/c1-30(2)22(32)19(20(25)23(33)31-11-10-18(24)13-31)15-8-6-14(7-9-15)16-4-3-5-17(12-16)21-26-28-29-27-21/h3-9,12,18-20H,10-11,13,25H2,1-2H3,(H,26,27,28,29)/p+1/t18-,19-,20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
| Assay Description The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m... |
Bioorg Med Chem Lett 15: 3048-52 (2005)
Article DOI: 10.1016/j.bmcl.2005.04.028 BindingDB Entry DOI: 10.7270/Q2833Q73 |
More data for this Ligand-Target Pair | |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221979
((2S,3S)-2-((1r,4S)-4-([1,2,4]triazolo[1,5-a]pyridi...)Show SMILES CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@@H](CC1)c1cccc2ncnn12 |wU:6.6,16.22,wD:5.4,19.23,13.13,(21.85,6.14,;21.85,4.6,;20.52,3.82,;23.19,3.83,;24.52,4.61,;23.2,2.29,;24.53,1.53,;24.54,-.01,;25.86,2.3,;25.86,3.84,;27.2,1.54,;28.61,2.17,;29.64,1.03,;28.88,-.31,;29.51,-1.71,;27.37,.01,;21.86,1.52,;21.87,-.03,;20.53,-.8,;19.2,-.04,;19.2,1.51,;20.53,2.28,;17.86,-.8,;16.53,-.03,;15.2,-.8,;15.2,-2.34,;16.54,-3.12,;16.88,-4.62,;18.41,-4.77,;19.02,-3.36,;17.87,-2.34,)| Show InChI InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human DPP4 |
Bioorg Med Chem Lett 17: 5806-11 (2007)
Article DOI: 10.1016/j.bmcl.2007.08.049 BindingDB Entry DOI: 10.7270/Q2251HXN |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dipeptidyl peptidase 4
(Homo sapiens (Human)) | BDBM50221968
((2S,3S)-2-((1r,4S)-4-([1,2,4]triazolo[1,5-a]pyridi...)Show SMILES CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@@H](CC1)c1cccc2ncnn12 |wU:6.6,17.23,wD:20.24,5.4,(22.14,-9.02,;22.15,-10.56,;20.82,-11.33,;23.49,-11.32,;24.82,-10.55,;23.49,-12.86,;24.83,-13.63,;24.83,-15.17,;26.16,-12.85,;26.15,-11.31,;27.5,-13.62,;28.9,-12.98,;29.94,-14.12,;29.17,-15.46,;28.76,-16.94,;30.7,-15.68,;27.67,-15.15,;22.16,-13.64,;22.17,-15.19,;20.83,-15.95,;19.49,-15.19,;19.5,-13.64,;20.83,-12.87,;18.16,-15.96,;16.83,-15.18,;15.5,-15.95,;15.49,-17.49,;16.84,-18.27,;17.17,-19.77,;18.7,-19.92,;19.32,-18.51,;18.16,-17.49,)| Show InChI InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-11-10-22(23,24)12-29)15-8-6-14(7-9-15)16-4-3-5-17-26-13-27-30(16)17/h3-5,13-15,18-19H,6-12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of human DPP4 |
Bioorg Med Chem Lett 17: 5806-11 (2007)
Article DOI: 10.1016/j.bmcl.2007.08.049 BindingDB Entry DOI: 10.7270/Q2251HXN |
More data for this Ligand-Target Pair | |