Found 345 hits of ki for UniProtKB: P04818 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50405732
(CHEMBL290277)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pedagogical University
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase |
J Med Chem 32: 160-5 (1989)
BindingDB Entry DOI: 10.7270/Q2RR20FM |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50405733
(CHEMBL406575)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C44H51N9O18/c1-2-19-53(21-22-3-8-26-25(20-22)38(61)52-44(45)51-26)24-6-4-23(5-7-24)37(60)50-31(43(70)71)12-17-35(57)48-29(41(66)67)10-15-33(55)46-27(39(62)63)9-14-32(54)47-28(40(64)65)11-16-34(56)49-30(42(68)69)13-18-36(58)59/h1,3-8,20,27-31H,9-19,21H2,(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,50,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,51,52,61) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pedagogical University
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase |
J Med Chem 32: 160-5 (1989)
BindingDB Entry DOI: 10.7270/Q2RR20FM |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50405731
(CHEMBL295708)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C34H37N7O12/c1-2-15-41(17-18-3-8-22-21(16-18)30(47)40-34(35)39-22)20-6-4-19(5-7-20)29(46)38-25(33(52)53)10-13-27(43)36-23(31(48)49)9-12-26(42)37-24(32(50)51)11-14-28(44)45/h1,3-8,16,23-25H,9-15,17H2,(H,36,43)(H,37,42)(H,38,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H3,35,39,40,47) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pedagogical University
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase |
J Med Chem 32: 160-5 (1989)
BindingDB Entry DOI: 10.7270/Q2RR20FM |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040861
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040857
((S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-ben...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c4)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040861
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Inhibition of TS by spectrophotometry |
Bioorg Med Chem 19: 3585-94 (2011)
Article DOI: 10.1016/j.bmc.2011.03.067
BindingDB Entry DOI: 10.7270/Q22V2GGP |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046660
(2-[4-(2-Amino-6-methyl-4-oxo-3,4-dihydro-quinazoli...)Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H20N4O6S/c1-10-2-7-13-16(19(29)25-21(22)24-13)17(10)32-12-5-3-11(4-6-12)18(28)23-14(20(30)31)8-9-15(26)27/h2-7,14H,8-9H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t14-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.124 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50405730
(CHEMBL295681)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C29H30N6O9/c1-2-13-35(15-16-3-8-20-19(14-16)26(40)34-29(30)33-20)18-6-4-17(5-7-18)25(39)32-22(28(43)44)9-11-23(36)31-21(27(41)42)10-12-24(37)38/h1,3-8,14,21-22H,9-13,15H2,(H,31,36)(H,32,39)(H,37,38)(H,41,42)(H,43,44)(H3,30,33,34,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.224 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pedagogical University
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase |
J Med Chem 32: 160-5 (1989)
BindingDB Entry DOI: 10.7270/Q2RR20FM |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040865
((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli. |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040860
((S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]qui...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C24H22N4O6S/c1-12-26-16-5-4-14-3-2-13(10-15(14)21(16)23(32)27-12)11-25-19-8-7-18(35-19)22(31)28-17(24(33)34)6-9-20(29)30/h2-5,7-8,10,17,25H,6,9,11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040863
((S)-2-{4-[(3-Amino-1-oxo-1,2-dihydro-benzo[f]quina...)Show SMILES Nc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C25H23N5O6/c26-25-29-18-8-5-14-2-1-13(11-17(14)21(18)23(34)30-25)12-27-16-6-3-15(4-7-16)22(33)28-19(24(35)36)9-10-20(31)32/h1-8,11,19,27H,9-10,12H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli. |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18796
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Theoretical Studies gGmbH
Curated by ChEMBL
| Assay Description
Inhibition of thymidin synthase |
J Med Chem 53: 6539-49 (2010)
Article DOI: 10.1021/jm901869w
BindingDB Entry DOI: 10.7270/Q24J0F9S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027656
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113218
BindingDB Entry DOI: 10.7270/Q2PN99PG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046665
(2-[4-(2,6-Dimethyl-4-oxo-3,4-dihydro-quinazolin-5-...)Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 Show InChI InChI=1S/C22H21N3O6S/c1-11-3-8-15-18(21(29)24-12(2)23-15)19(11)32-14-6-4-13(5-7-14)20(28)25-16(22(30)31)9-10-17(26)27/h3-8,16H,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)/t16-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50161778
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Modena e Reggio Emilia
Curated by ChEMBL
| Assay Description
Inhibitory constant against human thymidylate synthase |
J Med Chem 48: 913-6 (2005)
Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005186
((1,5-Dimethyl-2-methylimino-1,2-dihydro-benzo[cd]i...)Show SMILES CNC1=Nc2ccc(N(C)Cc3ccc(cc3)S(=O)(=O)N3CCOCC3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C25H28N4O3S/c1-17-4-9-20-24-21(27-25(20)26-2)10-11-22(23(17)24)28(3)16-18-5-7-19(8-6-18)33(30,31)29-12-14-32-15-13-29/h4-11H,12-16H2,1-3H3,(H,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase |
J Med Chem 37: 1035-54 (1994)
BindingDB Entry DOI: 10.7270/Q26Q1XWX |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005210
((2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)...)Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc2N=C(N)c3cccc1c23 |t:24| Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase |
J Med Chem 37: 1035-54 (1994)
BindingDB Entry DOI: 10.7270/Q26Q1XWX |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040859
((S)-2-{5-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...)Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50042378
(2-[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qui...)Show SMILES Nc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C24H23N5O8S/c25-24-27-17-8-4-12-3-7-15(11-16(12)20(17)22(33)28-24)38(36,37)29-14-5-1-13(2-6-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-3,5-7,11,18,29H,4,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells |
J Med Chem 36: 3464-71 (1993)
BindingDB Entry DOI: 10.7270/Q2K0739T |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040862
((S)-2-{6-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)Show SMILES Cc1nc2ccc3ccc(CNc4ccc5c(c4)sn([C@@H](CCC(O)=O)C(O)=O)c5=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C26H22N4O6S/c1-13-28-19-7-4-15-3-2-14(10-18(15)23(19)24(33)29-13)12-27-16-5-6-17-21(11-16)37-30(25(17)34)20(26(35)36)8-9-22(31)32/h2-7,10-11,20,27H,8-9,12H2,1H3,(H,31,32)(H,35,36)(H,28,29,33)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035018
(5,N*6*-Dimethyl-N*6*-(2-methyl-pyridin-4-ylmethyl)...)Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:15| Show InChI InChI=1S/C20H20N4/c1-12-4-5-15-19-16(23-20(15)21)6-7-17(18(12)19)24(3)11-14-8-9-22-13(2)10-14/h4-10H,11H2,1-3H3,(H2,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50161777
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Modena e Reggio Emilia
Curated by ChEMBL
| Assay Description
Inhibitory constant against human thymidylate synthase |
J Med Chem 48: 913-6 (2005)
Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50008294
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Parke-Davis Pharmaceutical Research Division
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against human thymidylate synthase |
J Med Chem 34: 479-85 (1991)
BindingDB Entry DOI: 10.7270/Q2RN36SX |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040858
((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...)Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli |
J Med Chem 37: 838-44 (1994)
BindingDB Entry DOI: 10.7270/Q2VM4B98 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50040858
((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...)Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells |
J Med Chem 36: 3464-71 (1993)
BindingDB Entry DOI: 10.7270/Q2K0739T |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005329
(5-[4-(Morpholine-4-sulfonyl)-benzyl]-5,6,7,8-tetra...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCOCC4)c3cc2[nH]1 Show InChI InChI=1S/C21H25N5O3S/c22-21-23-18-12-16-2-1-7-25(20(16)13-19(18)24-21)14-15-3-5-17(6-4-15)30(27,28)26-8-10-29-11-9-26/h3-6,12-13H,1-2,7-11,14H2,(H3,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (TS) |
J Med Chem 35: 847-58 (1992)
BindingDB Entry DOI: 10.7270/Q2X0660R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM18771
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r| Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was evaluated for the alpha-Adrenoceptor pA2 blocking activity in vitro in rabbit thoracic aorta |
J Med Chem 30: 675-8 (1987)
BindingDB Entry DOI: 10.7270/Q2G44QW6 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50027900
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)Show SMILES Nc1nc2ccc(CN(CC#N)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H22N6O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-8,10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pedagogical University
Curated by ChEMBL
| Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase |
J Med Chem 32: 160-5 (1989)
BindingDB Entry DOI: 10.7270/Q2RR20FM |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50012244
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 8.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50161775
((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...)Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Modena e Reggio Emilia
Curated by ChEMBL
| Assay Description
Inhibitory constant against human thymidylate synthase |
J Med Chem 48: 913-6 (2005)
Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035012
(5,N*6*-Dimethyl-N*6*-pyridazin-4-ylmethyl-benzo[cd...)Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3ccc(C)c1c23 |t:14| Show InChI InChI=1S/C18H17N5/c1-11-3-4-13-17-14(22-18(13)19)5-6-15(16(11)17)23(2)10-12-7-8-20-21-9-12/h3-9H,10H2,1-2H3,(H2,19,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50161780
((S)-2-(4-Benzyloxycarbonylamino-naphthalene-1-sulf...)Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)C(O)=O)cc1 Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-16-8-15-32-30(35)14-9-17-37(32)53(48,49)51-28-20-18-26(19-21-28)24-34(38(43)44)41-52(46,47)36-23-22-33(29-12-6-7-13-31(29)36)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Modena e Reggio Emilia
Curated by ChEMBL
| Assay Description
Inhibitory constant against human thymidylate synthase |
J Med Chem 48: 913-6 (2005)
Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046646
(2-Amino-6-methyl-5-(pyridazin-4-ylsulfanyl)-3H-qui...)Show InChI InChI=1S/C13H11N5OS/c1-7-2-3-9-10(12(19)18-13(14)17-9)11(7)20-8-4-5-15-16-6-8/h2-6H,1H3,(H3,14,17,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005335
(2-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)C(=O)NC(CCC(O)=O)C(O)=O)c3cc2[nH]1 Show InChI InChI=1S/C23H25N5O5/c24-23-26-17-10-15-2-1-9-28(19(15)11-18(17)27-23)12-13-3-5-14(6-4-13)21(31)25-16(22(32)33)7-8-20(29)30/h3-6,10-11,16H,1-2,7-9,12H2,(H,25,31)(H,29,30)(H,32,33)(H3,24,26,27) | PDB
MMDB
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| CHEMBL
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PC sid
UniChem
| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (TS) |
J Med Chem 35: 847-58 (1992)
BindingDB Entry DOI: 10.7270/Q2X0660R |
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
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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
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KEGG
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| CHEMBL
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PC sid
UniChem
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| 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)) | BDBM50008294
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33) | PDB
MMDB
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| 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
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50161776
((S)-2-(5-Benzyloxycarbonylamino-naphthalene-1-sulf...)Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3c(NC(=O)OCc4ccccc4)cccc23)C(O)=O)cc1 Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-17-7-15-32-30(35)13-9-19-37(32)53(48,49)51-28-22-20-26(21-23-28)24-34(38(43)44)41-52(46,47)36-18-8-12-29-31(36)14-6-16-33(29)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1 | PDB
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PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Modena e Reggio Emilia
Curated by ChEMBL
| Assay Description
Inhibitory constant against human thymidylate synthase |
J Med Chem 48: 913-6 (2005)
Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK |
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
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KEGG
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PC sid
UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (Ki) |
J Med Chem 34: 1925-34 (1991)
BindingDB Entry DOI: 10.7270/Q25Q4V1Q |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50005330
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1 Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26) | PDB
MMDB
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UniChem
Similars
| PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase (TS) |
J Med Chem 35: 847-58 (1992)
BindingDB Entry DOI: 10.7270/Q2X0660R |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022238
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | PDB
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| PDB
Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Perugia
Curated by ChEMBL
| Assay Description
Inhibition of human thymidylate synthase expressed in Escherichia coli incubated for 1 hr by spectrophotometry |
J Med Chem 55: 10272-6 (2012)
Article DOI: 10.1021/jm300850v
BindingDB Entry DOI: 10.7270/Q2P2708R |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035006
(CHEMBL434980 | N*6*-Methyl-N*6*-(2-methyl-pyridin-...)Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3cccc1c23 |t:15| Show InChI InChI=1S/C19H18N4/c1-12-10-13(8-9-21-12)11-23(2)17-7-6-16-18-14(17)4-3-5-15(18)19(20)22-16/h3-10H,11H2,1-2H3,(H2,20,22) | PDB
MMDB
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| CHEMBL
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PC sid
UniChem
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| PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035013
(5,N*2*,N*6*-Trimethyl-N*6*-pyridin-4-ylmethyl-benz...)Show SMILES CNC1=Nc2ccc(N(C)Cc3ccncc3)c3c(C)ccc1c23 |t:2| Show InChI InChI=1S/C20H20N4/c1-13-4-5-15-19-16(23-20(15)21-2)6-7-17(18(13)19)24(3)12-14-8-10-22-11-9-14/h4-11H,12H2,1-3H3,(H,21,23) | PDB
MMDB
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UniChem
Similars
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046657
(2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...)Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046657
(2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quina...)Show InChI InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50042375
(2-[4-(3-Methyl-1-oxo-1,2,5,6-tetrahydro-benzo[f]qu...)Show SMILES Cc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H24N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-4,6-8,12,20,29H,5,9-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells |
J Med Chem 36: 3464-71 (1993)
BindingDB Entry DOI: 10.7270/Q2K0739T |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046653
(2-Amino-6-chloro-5-(pyridin-4-ylsulfanyl)-3H-quina...)Show InChI InChI=1S/C13H9ClN4OS/c14-8-1-2-9-10(12(19)18-13(15)17-9)11(8)20-7-3-5-16-6-4-7/h1-6H,(H3,15,17,18,19) | PDB
MMDB
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Reactome pathway
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| CHEMBL
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UniChem
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human Thymidylate synthase |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50035009
((4-{[(2-Amino-benzo[cd]indol-6-yl)-methyl-amino]-m...)Show SMILES CN(Cc1ccnc(CO)c1)c1ccc2N=C(N)c3cccc1c23 |t:16| Show InChI InChI=1S/C19H18N4O/c1-23(10-12-7-8-21-13(9-12)11-24)17-6-5-16-18-14(17)3-2-4-15(18)19(20)22-16/h2-9,24H,10-11H2,1H3,(H2,20,22) | PDB
MMDB
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Reactome pathway
KEGG
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Agouron Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibitory effect against recombinant human thymidylate synthase |
J Med Chem 38: 1892-903 (1995)
BindingDB Entry DOI: 10.7270/Q2X929B2 |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50230985
(CHEMBL306705)Show InChI InChI=1S/C12H8BrN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17) | PDB
MMDB
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Reactome pathway
KEGG
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo... |
J Med Chem 36: 3464-71 (1993)
BindingDB Entry DOI: 10.7270/Q2K0739T |
More data for this
Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50046653
(2-Amino-6-chloro-5-(pyridin-4-ylsulfanyl)-3H-quina...)Show InChI InChI=1S/C13H9ClN4OS/c14-8-1-2-9-10(12(19)18-13(15)17-9)11(8)20-7-3-5-16-6-4-7/h1-6H,(H3,15,17,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| CHEMBL
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PC sid
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| 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
Inhibition of human Thymidylate synthase |
J Med Chem 36: 733-46 (1993)
BindingDB Entry DOI: 10.7270/Q2HM57JF |
More data for this
Ligand-Target Pair | |
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