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BDBM50291805 6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-butoxy]-phenyl}-1,6-dihydro-[1,3,5]triazine-2,4-diamine::CHEMBL6671

SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=MMMVJJCCSPZNKF-UHFFFAOYSA-N

Data: 5 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50291805   
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)
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1 |t:3,6|
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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PC cid
PC sid
UniChem
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4.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 24: 1422-9 (1981)


BindingDB Entry DOI: 10.7270/Q2VM4FF9
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1 |t:3,6|
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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5.75n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1 |t:3,6|
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair
Thymidylate synthase (TS)


(Leishmania major)
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1 |t:3,6|
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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75.9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
BindingDB Entry DOI: 10.7270/Q21V5FJ0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50291805
PNG
(6,6-Dimethyl-1-{3-[4-(3-trifluoromethyl-phenoxy)-b...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(c2)C(F)(F)F)c1 |t:3,6|
Show InChI InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)
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1.35E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair