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3 similar compounds to monomer 50010230

Compile data set for download or QSAR
Wt: 455.4
BDBM50010233
Wt: 469.4
BDBM50010234
Wt: 497.5
BDBM50010232

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50010233,50010234,50010232   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50010232
PNG
(CHEMBL3245587)
Show SMILES COC(=O)CC[C@H](NC(=O)Nc1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)OC
Show InChI InChI=1/C22H27N9O5/c1-31(11-13-10-25-19-17(26-13)18(23)29-21(24)30-19)14-6-4-12(5-7-14)27-22(34)28-15(20(33)36-3)8-9-16(32)35-2/h4-7,10,15H,8-9,11H2,1-3H3,(H2,27,28,34)(H4,23,24,25,29,30)/t15-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50010233
PNG
(CHEMBL3245588)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C19H21N9O5/c1-28(8-10-7-22-16-14(23-10)15(20)26-18(21)27-16)11-4-2-9(3-5-11)24-19(33)25-12(17(31)32)6-13(29)30/h2-5,7,12H,6,8H2,1H3,(H,29,30)(H,31,32)(H2,24,25,33)(H4,20,21,22,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50010234
PNG
(CHEMBL3245589)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CCC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C20H23N9O5/c1-29(9-11-8-23-17-15(24-11)16(21)27-19(22)28-17)12-4-2-10(3-5-12)25-20(34)26-13(18(32)33)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H2,25,26,34)(H4,21,22,23,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 thymidylate synthase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50010233
PNG
(CHEMBL3245588)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C19H21N9O5/c1-28(8-10-7-22-16-14(23-10)15(20)26-18(21)27-16)11-4-2-9(3-5-11)24-19(33)25-12(17(31)32)6-13(29)30/h2-5,7,12H,6,8H2,1H3,(H,29,30)(H,31,32)(H2,24,25,33)(H4,20,21,22,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 thymidylate synthase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50010234
PNG
(CHEMBL3245589)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(NC(=O)NC(CCC(O)=O)C(O)=O)cc1
Show InChI InChI=1/C20H23N9O5/c1-29(9-11-8-23-17-15(24-11)16(21)27-19(22)28-17)12-4-2-10(3-5-12)25-20(34)26-13(18(32)33)6-7-14(30)31/h2-5,8,13H,6-7,9H2,1H3,(H,30,31)(H,32,33)(H2,25,26,34)(H4,21,22,23,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei ATCC 7469 dihydrofolate reductase


J Med Chem 22: 869-74 (1979)


Article DOI: 10.1021/jm00193a022
BindingDB Entry DOI: 10.7270/Q22B90KQ
More data for this
Ligand-Target Pair