BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50041162   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405732
PNG
(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
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0410n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405733
PNG
(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
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0420n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405731
PNG
(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
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0720n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50405730
PNG
(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
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.224n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50027900
PNG
(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
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair