Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50004334 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
(Mus musculus (Mouse)) | BDBM50028533
(4-Carbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(N)=O)C(O)=O Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-17-15(25-11)16(22)27-20(23)28-17)12-4-2-10(3-5-12)18(31)26-13(19(32)33)6-7-14(21)30/h2-5,8,13H,6-7,9H2,1H3,(H2,21,30)(H,26,31)(H,32,33)(H4,22,23,24,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028539
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)Show SMILES CNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.00270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028542
(CHEMBL293546 | derivative of methotrexate)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028536
(4-(Carboxymethyl-carbamoyl)-2-{4-[(2,4-diamino-pte...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCC(O)=O)C(O)=O Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-26-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(35)28-14(21(36)37)6-7-15(32)25-9-16(33)34/h2-5,8,14H,6-7,9-10H2,1H3,(H,25,32)(H,28,35)(H,33,34)(H,36,37)(H4,23,24,26,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028541
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)Show SMILES CCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C25H33N9O4/c1-3-4-5-12-28-19(35)11-10-18(24(37)38)31-23(36)15-6-8-17(9-7-15)34(2)14-16-13-29-22-20(30-16)21(26)32-25(27)33-22/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,28,35)(H,31,36)(H,37,38)(H4,26,27,29,32,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028531
(4-Benzylcarbamoyl-2-{4-[(2,4-diamino-pteridin-6-yl...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCc1ccccc1)C(O)=O Show InChI InChI=1S/C27H29N9O4/c1-36(15-18-14-31-24-22(32-18)23(28)34-27(29)35-24)19-9-7-17(8-10-19)25(38)33-20(26(39)40)11-12-21(37)30-13-16-5-3-2-4-6-16/h2-10,14,20H,11-13,15H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028538
(CHEMBL293147 | derivative of methotrexate)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/t15-,16?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028540
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)Show SMILES CN(C)C(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O Show InChI InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.00390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
PubMed
| 0.00430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028534
(CHEMBL298807 | derivative of methotrexate)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(39)30-15(6-8-17(35)36)23(40)31-16(24(41)42)7-9-18(37)38/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,39)(H,31,40)(H,35,36)(H,37,38)(H,41,42)(H4,26,27,28,32,33)/t15?,16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028537
(4-(Carboxymethyl-carbamoyl)-4-{4-[(2,4-diamino-pte...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)NCC(O)=O Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-25-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(36)28-14(6-7-15(32)33)21(37)26-9-16(34)35/h2-5,8,14H,6-7,9-10H2,1H3,(H,26,37)(H,28,36)(H,32,33)(H,34,35)(H4,23,24,25,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 208 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028535
(CHEMBL55797 | derivative of methotrexate)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(38)29-14(6-7-16(34)35)22(39)30-15(23(40)41)8-17(36)37/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 208 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
Dihydrofolate reductase
(Mus musculus (Mouse)) | BDBM50028532
(4-Carbamoyl-4-{4-[(2,4-diamino-pteridin-6-ylmethyl...)Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(N)=O Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-18-15(25-11)16(21)27-20(23)28-18)12-4-2-10(3-5-12)19(33)26-13(17(22)32)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H2,22,32)(H,26,33)(H,30,31)(H4,21,23,24,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells |
J Med Chem 25: 182-7 (1982)
BindingDB Entry DOI: 10.7270/Q2KS6QJZ |
More data for this
Ligand-Target Pair | |
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