Found 152 hits with Last Name = 'cheng' and Initial = 'yc' 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 |
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 | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/T165A mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022736
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/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
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Utah
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu |
J Med Chem 31: 2126-32 (1988)
BindingDB Entry DOI: 10.7270/Q26H4J0S |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022737
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/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
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Utah
Curated by ChEMBL
| Assay Description Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu |
J Med Chem 31: 2126-32 (1988)
BindingDB Entry DOI: 10.7270/Q26H4J0S |
More data for this Ligand-Target Pair | |
Reverse transcriptase
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 54 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of wild-type HIV1 Reverse transcriptase |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028107
(2-{4-[(2-Amino-5-{1-[5-(dihydroxy-phosphanyloxymet...)Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)O)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C30H35N8O13P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(51-22)13-50-52(48)49/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H3,31,34,35,44)/q-2/p-2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Reverse transcriptase
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase T165A mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022736
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r| Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/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
| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Utah
Curated by ChEMBL
| Assay Description Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP] |
J Med Chem 31: 2126-32 (1988)
BindingDB Entry DOI: 10.7270/Q26H4J0S |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase T165A mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50022737
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/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
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Utah
Curated by ChEMBL
| Assay Description Competitive inhibition of the human thymidylate synthase at 28 uM as Ki(slope) of 5,10-CH2-H4PteGlu |
J Med Chem 31: 2126-32 (1988)
BindingDB Entry DOI: 10.7270/Q26H4J0S |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028107
(2-{4-[(2-Amino-5-{1-[5-(dihydroxy-phosphanyloxymet...)Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)O)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C30H35N8O13P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(51-22)13-50-52(48)49/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H3,31,34,35,44)/q-2/p-2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/T165A mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of wild-type HIV1 Reverse transcriptase |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50483329
(CHEMBL1650290)Show SMILES Cc1cn([C@@H]2O[C@@](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)(C=C)C=C2)c(=O)[nH]c1=O |r,c:23| Show InChI InChI=1S/C12H17N2O13P3/c1-3-12(7-24-29(20,21)27-30(22,23)26-28(17,18)19)5-4-9(25-12)14-6-8(2)10(15)13-11(14)16/h3-6,9H,1,7H2,2H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19)/t9-,12+/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| KEGG PC cid PC sid UniChem
| Article PubMed
| 730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/T165A/M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50023905
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory constant of thymidylate synthase was determined in human AML cells |
J Med Chem 30: 675-8 (1987)
BindingDB Entry DOI: 10.7270/Q2G44QW6 |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Mus musculus) | 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
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity against thymidylate synthase from murine leukemia L1210 |
J Med Chem 30: 675-8 (1987)
BindingDB Entry DOI: 10.7270/Q2G44QW6 |
More data for this Ligand-Target Pair | |
Reverse transcriptase protein
(Human immunodeficiency virus 1) | BDBM50370655
(CHEMBL485652)Show SMILES Cc1cn([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)C=C2)c(=O)[nH]c1=O |r,c:21| Show InChI InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 1.05E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibition of HIV1 Reverse transcriptase P119S/T165A/M184V mutant |
Antimicrob Agents Chemother 53: 4640-6 (2009)
Article DOI: 10.1128/AAC.00686-09 BindingDB Entry DOI: 10.7270/Q2MC92VF |
More data for this Ligand-Target Pair | |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50027352
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Compound was tested for the binding affinity to thymidine kinase from HSV-1 infected HeLa Bu |
J Med Chem 24: 109-12 (1981)
BindingDB Entry DOI: 10.7270/Q2DF6Q7X |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028108
(2'-Deoxyuridinemonophosphate | DEOXYURIDINE MONOPH...)Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank KEGG PC cid PC sid PDB UniChem
Similars
| PubMed
| 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50027352
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Compound was tested for the binding affinity to thymidine kinase from Varicella zoster virus infected human cells |
J Med Chem 24: 109-12 (1981)
BindingDB Entry DOI: 10.7270/Q2DF6Q7X |
More data for this Ligand-Target Pair | |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50207303
(5-BROMO-2'-DEOXY URIDINE | 5-bromo-1-((2R,4S,5R)-4...)Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| 5.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity against HSV-1(KOS) thymidine kinase |
J Med Chem 28: 904-10 (1985)
BindingDB Entry DOI: 10.7270/Q2HD7W7Z |
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
| 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity against human enzyme thymidylate synthase derived from either HeLa or KB cells |
J Med Chem 30: 675-8 (1987)
BindingDB Entry DOI: 10.7270/Q2G44QW6 |
More data for this Ligand-Target Pair | |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50207303
(5-BROMO-2'-DEOXY URIDINE | 5-bromo-1-((2R,4S,5R)-4...)Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Binding affinity against HSV-2(333) enzyme thymidine kinase |
J Med Chem 28: 904-10 (1985)
BindingDB Entry DOI: 10.7270/Q2HD7W7Z |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50367343
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r| Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE KEGG MMDB PC cid PC sid UniChem
Similars
| PubMed
| 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory constant of thymidylate synthase was determined in human AML cells |
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)) | BDBM50028109
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.20E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028106
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028110
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-hydroxymethyl-tet...)Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C30H36N8O11/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(43)33-19(28(46)47)7-8-23(41)42)37(24(18)27(45)35-29)11-15-12-38(30(48)36-26(15)44)22-9-20(40)21(13-39)49-22/h1-4,12,17,19-22,32,39-40H,5-11,13H2,(H,33,43)(H,41,42)(H,46,47)(H,36,44,48)(H3,31,34,35,45)/p-2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028106
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50027352
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| 1.60E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Compound was tested for the binding affinity to thymidine kinase from HeLa mitochondria |
J Med Chem 24: 109-12 (1981)
BindingDB Entry DOI: 10.7270/Q2DF6Q7X |
More data for this Ligand-Target Pair | |
Cytidine deaminase
(Homo sapiens (Human)) | BDBM50087289
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 |r| Show InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PubMed
| 1.90E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibitory constant was measured on cytidine/deoxycytidine deaminase |
J Med Chem 34: 2607-15 (1991)
BindingDB Entry DOI: 10.7270/Q23F4Q8T |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028110
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-hydroxymethyl-tet...)Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r| Show InChI InChI=1S/C30H36N8O11/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(43)33-19(28(46)47)7-8-23(41)42)37(24(18)27(45)35-29)11-15-12-38(30(48)36-26(15)44)22-9-20(40)21(13-39)49-22/h1-4,12,17,19-22,32,39-40H,5-11,13H2,(H,33,43)(H,41,42)(H,46,47)(H,36,44,48)(H3,31,34,35,45)/p-2 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 2.40E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Thymidine kinase, cytosolic
(Homo sapiens (Human)) | BDBM50027352
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| PubMed
| >4.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Compound was tested for the binding affinity to thymidine kinase from HeLa cytosol |
J Med Chem 24: 109-12 (1981)
BindingDB Entry DOI: 10.7270/Q2DF6Q7X |
More data for this Ligand-Target Pair | |
Thymidylate synthase
(Homo sapiens (Human)) | BDBM50028109
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 7.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) |
J Med Chem 27: 1710-7 (1985)
BindingDB Entry DOI: 10.7270/Q2N87BBJ |
More data for this Ligand-Target Pair | |
Cytidine deaminase
(Homo sapiens (Human)) | BDBM50007155
(4-Amino-1-(3-hydroxy-5-hydroxymethyl-4-methylene-t...)Show InChI InChI=1S/C10H13N3O4/c1-5-6(4-14)17-9(8(5)15)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.60E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibitory constant was measured on cytidine/deoxycytidine deaminase |
J Med Chem 34: 2607-15 (1991)
BindingDB Entry DOI: 10.7270/Q23F4Q8T |
More data for this Ligand-Target Pair | |
Cytidine deaminase
(Homo sapiens (Human)) | BDBM50421893
(CHEMBL10128)Show InChI InChI=1S/C10H13N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)/t6-,8-,9?/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 7.69E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibitory constant was measured on cytidine/deoxycytidine deaminase |
J Med Chem 34: 2607-15 (1991)
BindingDB Entry DOI: 10.7270/Q23F4Q8T |
More data for this Ligand-Target Pair | |
Cytidine deaminase
(Homo sapiens (Human)) | BDBM50007156
(4-Amino-5-fluoro-1-(4-hydroxy-5-hydroxymethyl-3-me...)Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)C1=C |r| Show InChI InChI=1S/C10H12FN3O4/c1-4-7(16)6(3-15)18-9(4)14-2-5(11)8(12)13-10(14)17/h2,6-7,9,15-16H,1,3H2,(H2,12,13,17) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 2.51E+7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yale University
Curated by ChEMBL
| Assay Description Inhibitory constant was measured on cytidine/deoxycytidine deaminase |
J Med Chem 34: 2607-15 (1991)
BindingDB Entry DOI: 10.7270/Q23F4Q8T |
More data for this Ligand-Target Pair | |
Reverse transcriptase/RNaseH
(Human immunodeficiency virus 1) | BDBM50002692
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wayne State University School of Medicine
Curated by ChEMBL
| Assay Description Inhibitory concentration of the compound against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by t... |
J Med Chem 41: 10-23 (1998)
Article DOI: 10.1021/jm9705723 BindingDB Entry DOI: 10.7270/Q2VX0FM4 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50439674
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Taipei Medical University
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay |
J Med Chem 57: 4009-22 (2014)
Article DOI: 10.1021/jm401899x BindingDB Entry DOI: 10.7270/Q28917F9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50015233
(CHEMBL3262727)Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12 Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Taipei Medical University
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay |
J Med Chem 57: 4009-22 (2014)
Article DOI: 10.1021/jm401899x BindingDB Entry DOI: 10.7270/Q28917F9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Taipei Medical University
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay |
J Med Chem 57: 4009-22 (2014)
Article DOI: 10.1021/jm401899x BindingDB Entry DOI: 10.7270/Q28917F9 |
More data for this Ligand-Target Pair | |
Reverse transcriptase/RNaseH
(Human immunodeficiency virus 1) | BDBM50002692
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Wayne State University School of Medicine
Curated by ChEMBL
| Assay Description Inhibitory concentration of the compound against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by t... |
J Med Chem 41: 10-23 (1998)
Article DOI: 10.1021/jm9705723 BindingDB Entry DOI: 10.7270/Q2VX0FM4 |
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
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description Ability to inhibit thymidylate synthase derived from human leukemia K562 cells |
J Med Chem 30: 675-8 (1987)
BindingDB Entry DOI: 10.7270/Q2G44QW6 |
More data for this Ligand-Target Pair | |
Gag-Pol polyprotein [489-587]
(Human immunodeficiency virus type 1) | BDBM50030567
(6,6'-Dibromo-7,7'-dimethoxy-[4,4']bi[benzo[1,3]dio...)Show SMILES COC(=O)c1c(Br)c(OC)c2OCOc2c1-c1c2OCOc2c(OC)c(Br)c1C(=O)OC |(8.03,-5.65,;6.87,-4.77,;5.41,-5.35,;5.47,-6.63,;4.11,-5.09,;4.11,-3.55,;5.44,-2.78,;2.78,-2.78,;2.78,-1.24,;4.11,-.47,;1.45,-3.55,;-.02,-3.06,;-.93,-4.32,;-.02,-5.58,;1.45,-5.09,;2.78,-5.86,;2.78,-7.4,;1.45,-8.17,;-.02,-7.7,;-.93,-8.94,;-.02,-10.2,;1.45,-9.71,;2.78,-10.48,;2.78,-12.02,;1.45,-12.79,;4.11,-9.71,;5.46,-10.48,;4.11,-8.17,;5.65,-8.17,;6.42,-6.84,;6.42,-9.5,;7.96,-9.5,)| Show InChI InChI=1S/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3 | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
University of North Carolina at Chapel Hill 27599
Curated by ChEMBL
| Assay Description IC50 value of the compound was measured as DNA dependent DNA polymerase associated activity by using 0.05 units of radiolabeled template poly(rA)-oli... |
J Med Chem 38: 3003-8 (1995)
BindingDB Entry DOI: 10.7270/Q23J3C0R |
More data for this Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50439674
(RICOLINOSTAT | US10858323, Compound 2 | US11207431...)Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Taipei Medical University
Curated by ChEMBL
| Assay Description Inhibition of HDAC2 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay |
J Med Chem 57: 4009-22 (2014)
Article DOI: 10.1021/jm401899x BindingDB Entry DOI: 10.7270/Q28917F9 |
More data for this Ligand-Target Pair | |