Found 6 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)) | 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
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50367055
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r| Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50010933
(2-{4-[(4-Amino-pteridin-6-ylmethyl)-methyl-amino]-...)Show SMILES CN(Cc1cnc2ncnc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C20H21N7O5/c1-27(9-12-8-22-18-16(25-12)17(21)23-10-24-18)13-4-2-11(3-5-13)19(30)26-14(20(31)32)6-7-15(28)29/h2-5,8,10,14H,6-7,9H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H2,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50010935
(2-{4-[(4-Amino-pteridin-6-ylmethyl)-amino]-benzoyl...)Show SMILES Nc1ncnc2ncc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc12 Show InChI InChI=1S/C19H19N7O5/c20-16-15-17(24-9-23-16)22-8-12(25-15)7-21-11-3-1-10(2-4-11)18(29)26-13(19(30)31)5-6-14(27)28/h1-4,8-9,13,21H,5-7H2,(H,26,29)(H,27,28)(H,30,31)(H2,20,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50010934
(2-{4-[(4-Amino-2-methyl-pteridin-6-ylmethyl)-methy...)Show SMILES CN(Cc1cnc2nc(C)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O Show InChI InChI=1S/C21H23N7O5/c1-11-24-18(22)17-19(25-11)23-9-13(26-17)10-28(2)14-5-3-12(4-6-14)20(31)27-15(21(32)33)7-8-16(29)30/h3-6,9,15H,7-8,10H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50010936
(2-{4-[(4-Amino-2-methyl-pteridin-6-ylmethyl)-amino...)Show SMILES Cc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C20H21N7O5/c1-10-24-17(21)16-18(25-10)23-9-13(26-16)8-22-12-4-2-11(3-5-12)19(30)27-14(20(31)32)6-7-15(28)29/h2-5,9,14,22H,6-8H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H2,21,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute
Curated by ChEMBL
| Assay Description
Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition |
J Med Chem 34: 227-34 (1991)
BindingDB Entry DOI: 10.7270/Q28G8M9F |
More data for this
Ligand-Target Pair | |
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