Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50043034 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 |
|---|
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM18050
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50434818
(CHEMBL2387094)Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(cc3)[N+]([O-])=O)ccc2n1 Show InChI InChI=1S/C20H21N7O2S2/c21-18-16-11-13(1-6-17(16)23-19(22)24-18)12-31-20(30)26-9-7-25(8-10-26)14-2-4-15(5-3-14)27(28)29/h1-6,11H,7-10,12H2,(H4,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50434819
(CHEMBL2387090)Show SMILES Nc1nc(N)c2cc(CSC(=S)N3CCN(CC3)c3ccc(F)cc3)ccc2n1 Show InChI InChI=1S/C20H21FN6S2/c21-14-2-4-15(5-3-14)26-7-9-27(10-8-26)20(28)29-12-13-1-6-17-16(11-13)18(22)25-19(23)24-17/h1-6,11H,7-10,12H2,(H4,22,23,24,25) | 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 | 2.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50434820
(CHEMBL2387104)Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=S)SCc1ccc2nc(N)nc(N)c2c1 Show InChI InChI=1S/C21H24N6OS2/c1-28-16-5-3-15(4-6-16)26-8-10-27(11-9-26)21(29)30-13-14-2-7-18-17(12-14)19(22)25-20(23)24-18/h2-7,12H,8-11,13H2,1H3,(H4,22,23,24,25) | 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 | 5.96E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Capital Normal University
Curated by ChEMBL
| Assay Description
Inhibition of human dihydrofolate reductase by spectrophotometric analysis |
Eur J Med Chem 64: 401-9 (2013)
Article DOI: 10.1016/j.ejmech.2013.04.017
BindingDB Entry DOI: 10.7270/Q20P11F4 |
More data for this
Ligand-Target Pair | |
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