Found 753 hits with Last Name = 'johnston' and Initial = 'a' 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 |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50143115
(3-Phenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3...)Show InChI InChI=1S/C21H15N5O/c1-2-8-15(9-3-1)19-23-24-20-17-11-4-5-12-18(17)21(25-26(19)20)27-14-16-10-6-7-13-22-16/h1-13H,14H2 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha5beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50143115
(3-Phenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3...)Show InChI InChI=1S/C21H15N5O/c1-2-8-15(9-3-1)19-23-24-20-17-11-4-5-12-18(17)21(25-26(19)20)27-14-16-10-6-7-13-22-16/h1-13H,14H2 | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha3beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50162235
(6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03...)Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1ccccn1 |(.38,-2.64,;-.97,-1.89,;-.97,-.33,;.37,.41,;.37,1.98,;1.5,2.99,;.89,4.4,;-.62,4.25,;-.97,2.73,;-2.28,1.95,;-3.63,2.65,;-2.98,1.21,;-4.57,1.21,;-3.61,-.36,;-4.96,.41,;-4.96,1.95,;-2.28,.41,;2.99,2.58,;3.39,1.12,;4.86,.72,;5.96,1.8,;5.54,3.29,;4.07,3.69,;.38,-4.18,;-.97,-4.95,;-.97,-6.49,;.37,-7.26,;1.71,-6.49,;1.69,-4.95,)| Show InChI InChI=1S/C23H21N5O/c1-2-6-17(7-3-1)21-25-26-22-19-15-9-11-16(12-10-15)20(19)23(27-28(21)22)29-14-18-8-4-5-13-24-18/h1-8,13,15-16H,9-12,14H2 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha5beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
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| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Displacement of [3H]Ro15-1788 from recombinant human GABA-A alpha5beta3gamma2 receptor expressed in mouse L(tk-) cells by radioligand binding assay |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50143115
(3-Phenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3...)Show InChI InChI=1S/C21H15N5O/c1-2-8-15(9-3-1)19-23-24-20-17-11-4-5-12-18(17)21(25-26(19)20)27-14-16-10-6-7-13-22-16/h1-13H,14H2 | UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha1beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50156083
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
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| Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inverse agonist activity at recombinant human GABA-A alpha5beta3gamma2 receptor expressed in mouse L(tk-) cells by radioligand binding assay |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid type B receptor subunit 1
(Rattus norvegicus (Rat)) | BDBM24184
((3-aminopropyl)phosphinic acid | 3-aminopropylphos...)Show InChI InChI=1S/C3H10NO2P/c4-2-1-3-7(5)6/h7H,1-4H2,(H,5,6) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
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| PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by PDSP Ki Database
| |
Eur J Pharmacol 329: 223-9 (1997)
BindingDB Entry DOI: 10.7270/Q2H41PZV |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50162235
(6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03...)Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1ccccn1 |(.38,-2.64,;-.97,-1.89,;-.97,-.33,;.37,.41,;.37,1.98,;1.5,2.99,;.89,4.4,;-.62,4.25,;-.97,2.73,;-2.28,1.95,;-3.63,2.65,;-2.98,1.21,;-4.57,1.21,;-3.61,-.36,;-4.96,.41,;-4.96,1.95,;-2.28,.41,;2.99,2.58,;3.39,1.12,;4.86,.72,;5.96,1.8,;5.54,3.29,;4.07,3.69,;.38,-4.18,;-.97,-4.95,;-.97,-6.49,;.37,-7.26,;1.71,-6.49,;1.69,-4.95,)| Show InChI InChI=1S/C23H21N5O/c1-2-6-17(7-3-1)21-25-26-22-19-15-9-11-16(12-10-15)20(19)23(27-28(21)22)29-14-18-8-4-5-13-24-18/h1-8,13,15-16H,9-12,14H2 | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha3beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50011244
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50011244
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid type B receptor subunit 1
(Rattus norvegicus (Rat)) | BDBM24185
((3-aminopropyl)(methyl)phosphinic acid | 3-Apmpa |...)Show InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) | PDB
UniProtKB/SwissProt
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CHEMBL MCE PC cid PC sid PDB UniChem
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| PDB PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by PDSP Ki Database
| |
Eur J Pharmacol 329: 223-9 (1997)
BindingDB Entry DOI: 10.7270/Q2H41PZV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056521
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056516
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056519
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50011244
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056520
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056518
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056518
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056516
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056519
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056516
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid type B receptor subunit 1
(Rattus norvegicus (Rat)) | BDBM24183
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by PDSP Ki Database
| |
Eur J Pharmacol 329: 223-9 (1997)
BindingDB Entry DOI: 10.7270/Q2H41PZV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056519
(6-{[(4-Benzenesulfonyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50012245
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Delta-type opioid receptor
(GUINEA PIG) | BDBM50129952
(2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-c...)Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(13.25,-26.01,;14.59,-25.24,;14.59,-23.7,;15.92,-22.93,;17.26,-23.7,;17.26,-25.24,;15.93,-26.01,;18.58,-22.93,;19.91,-23.69,;21.23,-22.92,;22.57,-23.69,;21.22,-21.4,;22.56,-20.64,;23.88,-21.41,;22.55,-19.1,;21.22,-18.33,;21.22,-16.79,;19.9,-19.11,;18.57,-18.34,;17.23,-19.1,;15.9,-18.33,;15.9,-16.79,;17.23,-16.02,;18.57,-16.79,;19.91,-16.02,;14.57,-19.09,;14.56,-20.65,;13.21,-21.42,;13.21,-22.96,;11.87,-20.64,;11.88,-19.08,;10.54,-18.32,;9.21,-19.09,;7.87,-18.32,;9.21,-20.64,;10.54,-21.41,;10.54,-22.95,;13.22,-18.3,;19.9,-20.64,;18.58,-21.4,)| Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-33,35-37H | PDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity (in vitro) against Opioid receptor delta 1 using radio-ligand binding assay |
Bioorg Med Chem Lett 13: 2281-4 (2003)
BindingDB Entry DOI: 10.7270/Q2V987F7 |
More data for this Ligand-Target Pair | |
GABA-A receptor; alpha-5/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50143106
(6-Benzyloxy-3-phenyl-[1,2,4]triazolo[3,4-a]phthala...)Show InChI InChI=1S/C22H16N4O/c1-3-9-16(10-4-1)15-27-22-19-14-8-7-13-18(19)21-24-23-20(26(21)25-22)17-11-5-2-6-12-17/h1-14H,15H2 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha5beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50143106
(6-Benzyloxy-3-phenyl-[1,2,4]triazolo[3,4-a]phthala...)Show InChI InChI=1S/C22H16N4O/c1-3-9-16(10-4-1)15-27-22-19-14-8-7-13-18(19)21-24-23-20(26(21)25-22)17-11-5-2-6-12-17/h1-14H,15H2 | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha3beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056521
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056521
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056523
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056523
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056515
(6-({[4-(2-Chloro-benzenesulfinyl)-phenyl]-prop-2-y...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3Cl)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O2S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)32(31)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056515
(6-({[4-(2-Chloro-benzenesulfinyl)-phenyl]-prop-2-y...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3Cl)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O2S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)32(31)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50012245
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056514
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056518
(6-{[(4-Benzenesulfinyl-3-chloro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(Cl)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20ClN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056520
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056520
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O3S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)33(31,32)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50049941
(6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 61 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056522
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056522
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2
(Homo sapiens (Human)) | BDBM50162235
(6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.02,10.03...)Show SMILES C(Oc1nn2c(nnc2c2C3CCC(CC3)c12)-c1ccccc1)c1ccccn1 |(.38,-2.64,;-.97,-1.89,;-.97,-.33,;.37,.41,;.37,1.98,;1.5,2.99,;.89,4.4,;-.62,4.25,;-.97,2.73,;-2.28,1.95,;-3.63,2.65,;-2.98,1.21,;-4.57,1.21,;-3.61,-.36,;-4.96,.41,;-4.96,1.95,;-2.28,.41,;2.99,2.58,;3.39,1.12,;4.86,.72,;5.96,1.8,;5.54,3.29,;4.07,3.69,;.38,-4.18,;-.97,-4.95,;-.97,-6.49,;.37,-7.26,;1.71,-6.49,;1.69,-4.95,)| Show InChI InChI=1S/C23H21N5O/c1-2-6-17(7-3-1)21-25-26-22-19-15-9-11-16(12-10-15)20(19)23(27-28(21)22)29-14-18-8-4-5-13-24-18/h1-8,13,15-16H,9-12,14H2 | UniProtKB/SwissProt
antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Binding affinity to recombinant human GABA-A alpha1beta3gamma2 receptor expressed in L(tk) cells |
Eur J Med Chem 171: 434-461 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.043 BindingDB Entry DOI: 10.7270/Q2125X0P |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056514
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056514
(6-{[(4-Benzenesulfinyl-3-fluoro-phenyl)-prop-2-yny...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H20FN3O2S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)32(31)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 88 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056522
(6-{[(4-Benzenesulfinyl-3-trifluoromethyl-phenyl)-p...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H20F3N3O2S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)35(34)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056517
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant human thymidylate synthase |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056517
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50049941
(6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50056517
(2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfonyl)-3...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C27H22F3N3O3S/c1-4-13-33(16-19-9-11-23-21(14-19)26(34)32-18(3)31-23)20-10-12-25(22(15-20)27(28,29)30)37(35,36)24-8-6-5-7-17(24)2/h1,5-12,14-15H,13,16H2,2-3H3,(H,31,32,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50049941
(6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description Binding affinity against recombinant thymidylate synthase in E. coli |
J Med Chem 40: 677-83 (1997)
Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810 |
More data for this Ligand-Target Pair | |