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Compile Data Set for Download or QSAR

Found 8 hits from Affiliated to Sardar Patel University   
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


(Bos taurus (Cattle))
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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PC sid
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PubMed
n/an/a 0.0100n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235580
PNG
(CHEMBL4092150)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3
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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0280n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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CHEMBL
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PC cid
PC sid
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PubMed
n/an/a 0.0350n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235579
PNG
(CHEMBL4073025)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
Show InChI InChI=1S/C25H25ClN4O3S/c1-16(2)14-23(29-34(32,33)20-12-10-18(27)11-13-20)24-28-22-9-4-3-8-21(22)25(31)30(24)19-7-5-6-17(26)15-19/h3-13,15-16,23,29H,14,27H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0360n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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PDB
PubMed
n/an/a 0.0420n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235583
PNG
(CHEMBL4100781)
Show SMILES COc1ccc(cc1)-n1c(nc2ccccc2c1=O)C(CC(C)C)NS(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N4O4S/c1-17(2)16-24(29-35(32,33)21-14-8-18(27)9-15-21)25-28-23-7-5-4-6-22(23)26(31)30(25)19-10-12-20(34-3)13-11-19/h4-15,17,24,29H,16,27H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0480n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235582
PNG
(CHEMBL4102361)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-23(29-34(32,33)20-13-9-18(27)10-14-20)24-28-22-6-4-3-5-21(22)25(31)30(24)19-11-7-17(26)8-12-19/h3-14,16,23,29H,15,27H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0870n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50235581
PNG
(CHEMBL4064442)
Show SMILES CC(C)CC(NS(=O)(=O)c1ccc(N)cc1)c1nc2ccccc2c(=O)n1-c1ccccc1Br
Show InChI InChI=1S/C25H25BrN4O3S/c1-16(2)15-22(29-34(32,33)18-13-11-17(27)12-14-18)24-28-21-9-5-3-7-19(21)25(31)30(24)23-10-6-4-8-20(23)26/h3-14,16,22,29H,15,27H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.0910n/an/an/an/an/an/a



Affiliated to Sardar Patel University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver DHFR using FH2 as substrate preincubated for 2 mins followed by substrate addition in presence of NADPH


Eur J Med Chem 129: 251-265 (2017)

More data for this
Ligand-Target Pair