BindingDB logo
myBDB logout

49 similar compounds to monomer 25818

Compile data set for download or QSAR
Wt: 372.4
BDBM25819
Wt: 386.4
BDBM25820
Wt: 442.5
BDBM25821
Wt: 358.4
BDBM25822
Wt: 372.4
BDBM25823
Wt: 386.4
BDBM25824
Wt: 442.5
BDBM25825
Wt: 358.4
BDBM25826
Wt: 358.4
BDBM25827
Wt: 358.4
BDBM50007817
Wt: 360.4
BDBM50298798
Wt: 372.4
BDBM50298799
Wt: 372.4
BDBM50298800
Wt: 386.4
BDBM50298801
Wt: 414.5
BDBM50298802
Displayed 1 to 15 (of 49 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 84 hits for monomerid = 25819,25820,25821,25822,25823,25824,25825,25826,25827,50007817,50298798,50298799,50298800,50298801,50298802   
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 (DHFR)


(Bacillus anthracis)
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
5.83E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of wild type Bacillus anthracis recombinant DHFR


J Med Chem 53: 7327-36 (2010)


Article DOI: 10.1021/jm100727t
BindingDB Entry DOI: 10.7270/Q2028RSR
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 19n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25823
PNG
(5-{3-[3-methoxy-4-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(ccc1-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-11-19-16(3)26-23(25)27-22(19)24)17-10-12-20(21(13-17)28-4)18-8-6-5-7-15(18)2/h5-8,10,12-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25824
PNG
(5-{3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1...)
Show SMILES COc1cc(ccc1-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.40n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25825
PNG
(5-(3-{4-[2,6-bis(propan-2-yl)phenyl]-3-methoxyphen...)
Show SMILES COc1cc(ccc1-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)24-14-12-20(15-25(24)33-7)18(5)11-13-23-19(6)31-28(30)32-27(23)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.10n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 30n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.36E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.25E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.42E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25823
PNG
(5-{3-[3-methoxy-4-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(ccc1-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-11-19-16(3)26-23(25)27-22(19)24)17-10-12-20(21(13-17)28-4)18-8-6-5-7-15(18)2/h5-8,10,12-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.77E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25824
PNG
(5-{3-[4-(2,6-dimethylphenyl)-3-methoxyphenyl]but-1...)
Show SMILES COc1cc(ccc1-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-11-19-17(4)27-24(26)28-23(19)25)18-10-12-20(21(13-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.37E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25825
PNG
(5-(3-{4-[2,6-bis(propan-2-yl)phenyl]-3-methoxyphen...)
Show SMILES COc1cc(ccc1-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)24-14-12-20(15-25(24)33-7)18(5)11-13-23-19(6)31-28(30)32-27(23)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.36E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.38E+3n/an/an/an/a7.025



University of Connecticut at Storrs



Assay Description
Enzyme activity assays were performed by monitoring the change in UV absorbance at 340 nm. Enzyme assays were performed at least four times. IC50 val...


J Med Chem 51: 6839-52 (2008)


Article DOI: 10.1021/jm8009124
BindingDB Entry DOI: 10.7270/Q2W37TMC
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.550n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 0.610n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.30n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Candida Glabrata)
BDBM50298802
PNG
((+/-)-5-(3-(4'-tert-butyl-5-methoxybiphenyl-3-yl)b...)
Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C(C)(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C26H30N4O/c1-16(7-12-23-17(2)29-25(28)30-24(23)27)19-13-20(15-22(14-19)31-6)18-8-10-21(11-9-18)26(3,4)5/h8-11,13-16H,1-6H3,(H4,27,28,29,30)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 750n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298802
PNG
((+/-)-5-(3-(4'-tert-butyl-5-methoxybiphenyl-3-yl)b...)
Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C(C)(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C26H30N4O/c1-16(7-12-23-17(2)29-25(28)30-24(23)27)19-13-20(15-22(14-19)31-6)18-8-10-21(11-9-18)26(3,4)5/h8-11,13-16H,1-6H3,(H4,27,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



University of Connecticut



Assay Description
Enzyme activity assay were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over 5 min.


Chem Biol Drug Des 73: 62-74 (2009)


Article DOI: 10.1111/j.1747-0285.2008.00745.x
BindingDB Entry DOI: 10.7270/Q29K48RZ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 2.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 1.10n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 30n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 42n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 410n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 75n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25819
PNG
(5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...)
Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.36E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25820
PNG
(5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...)
Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 1.25E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25821
PNG
(5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...)
Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 7.20E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25826
PNG
(5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 1.36E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM25827
PNG
(5-[(3S)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...)
Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.38E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Streptococcus pyogenes)
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 190n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Streptococcus pyogenes)
BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 350n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Streptococcus pyogenes)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 23n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298801
PNG
((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...)
Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 750n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50298800
PNG
((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...)
Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 1.40E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 97n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


US Patent US8853228 (2014)


BindingDB Entry DOI: 10.7270/Q2TD9W1T
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50007817
PNG
(CHEMBL3234115)
Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM25822
PNG
(5-[3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-me...)
Show SMILES COc1cc(ccc1-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 55n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH


J Med Chem 57: 2643-56 (2014)


Article DOI: 10.1021/jm401916j
BindingDB Entry DOI: 10.7270/Q26D5VJ1
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 84 total )  |  Next  |  Last  >>