Found 8 hits of Enzyme Inhibition Constant Data 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)) | BDBM50134317
(CHEMBL3747216)Show SMILES Cc1nc2ccc(Nc3nc(NCCN4CCOCC4)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1 Show InChI InChI=1S/C30H32FN9O/c1-21-33-26-12-11-25(19-27(26)40(21)20-22-5-3-2-4-6-22)35-30-37-28(32-13-14-39-15-17-41-18-16-39)36-29(38-30)34-24-9-7-23(31)8-10-24/h2-12,19H,13-18,20H2,1H3,(H3,32,34,35,36,37,38) | 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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
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 | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134305
(CHEMBL3746911)Show SMILES Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(n3)N3CCCC3)ccc2n1Cc1ccccc1 Show InChI InChI=1S/C28H27FN8/c1-19-30-24-17-23(13-14-25(24)37(19)18-20-7-3-2-4-8-20)32-27-33-26(31-22-11-9-21(29)10-12-22)34-28(35-27)36-15-5-6-16-36/h2-4,7-14,17H,5-6,15-16,18H2,1H3,(H2,31,32,33,34,35) | 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 | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134316
(CHEMBL3746172)Show SMILES Cc1nc2ccc(Nc3nc(Cl)nc(Nc4ccc(F)cc4)n3)cc2n1Cc1ccccc1 Show InChI InChI=1S/C24H19ClFN7/c1-15-27-20-12-11-19(13-21(20)33(15)14-16-5-3-2-4-6-16)29-24-31-22(25)30-23(32-24)28-18-9-7-17(26)8-10-18/h2-13H,14H2,1H3,(H2,28,29,30,31,32) | 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 | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134306
(CHEMBL3747446)Show SMILES CN1CCN(CC1)c1nc(Nc2ccc(F)cc2)nc(Nc2ccc3n(Cc4ccccc4)c(C)nc3c2)n1 Show InChI InChI=1S/C29H30FN9/c1-20-31-25-18-24(12-13-26(25)39(20)19-21-6-4-3-5-7-21)33-28-34-27(32-23-10-8-22(30)9-11-23)35-29(36-28)38-16-14-37(2)15-17-38/h3-13,18H,14-17,19H2,1-2H3,(H2,32,33,34,35,36) | 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 | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134318
(CHEMBL3746201)Show SMILES COc1ccc(cc1)-c1nc(Nc2ccc(F)cc2)nc(Nc2ccc3n(Cc4ccccc4)c(C)nc3c2)n1 Show InChI InChI=1S/C31H26FN7O/c1-20-33-27-18-25(14-17-28(27)39(20)19-21-6-4-3-5-7-21)35-31-37-29(22-8-15-26(40-2)16-9-22)36-30(38-31)34-24-12-10-23(32)11-13-24/h3-18H,19H2,1-2H3,(H2,34,35,36,37,38) | 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 | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134319
(CHEMBL3746824)Show SMILES Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(n3)-c3cccs3)ccc2n1Cc1ccccc1 Show InChI InChI=1S/C28H22FN7S/c1-18-30-23-16-22(13-14-24(23)36(18)17-19-6-3-2-4-7-19)32-28-34-26(25-8-5-15-37-25)33-27(35-28)31-21-11-9-20(29)10-12-21/h2-16H,17H2,1H3,(H2,31,32,33,34,35) | 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 | 720 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50134307
(CHEMBL3746597)Show SMILES Cc1nc2cc(Nc3nc(Nc4ccc(F)cc4)nc(n3)-c3ccc(Cl)cc3)ccc2n1Cc1ccccc1 Show InChI InChI=1S/C30H23ClFN7/c1-19-33-26-17-25(15-16-27(26)39(19)18-20-5-3-2-4-6-20)35-30-37-28(21-7-9-22(31)10-8-21)36-29(38-30)34-24-13-11-23(32)12-14-24/h2-17H,18H2,1H3,(H2,34,35,36,37,38) | 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 | 4.24E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Thapar University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant DHFR expressed in Escherichia coli by spectrophotometric analysis |
Bioorg Med Chem Lett 26: 518-23 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.083
BindingDB Entry DOI: 10.7270/Q25T3NBX |
More data for this
Ligand-Target Pair | |
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