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Compile Data Set for Download or QSAR

Found 119 hits from Dartmouth College   
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)


(Toxoplasma gondii)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)/t10-/s2
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n/an/a 1.40n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM331831
PNG
(US10189791, CDDO-Im 1)
Show SMILES CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(=O)n1ccnc1
Show InChI InChI=1/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3
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n/an/a 2n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Because oxidative and inflammatory stress contribute to carcinogenesis (Albini & Sporn (2007) Nature Rev. Cancer 7:139-147), it was determined whethe...


US Patent US10189791 (2019)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2571F3P
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182852
PNG
(US9149492, Compound 1D)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CN2CCCCCC2=O)cc1
Show InChI InChI=1/C38H46N2O5/c1-26(2)32-14-11-15-33(27(3)4)38(32)39-35(42)24-34(41)30(22-28-12-7-5-8-13-28)23-29-17-19-31(20-18-29)45-37(44)25-40-21-10-6-9-16-36(40)43/h5,7-8,11-15,17-20,26-27,30H,6,9-10,16,21-25H2,1-4H3,(H,39,42)
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n/an/a 3.20n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182851
PNG
(US9149492, Compound 1C)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CCCCCCN2CCCCCC2=O)cc1
Show InChI InChI=1/C43H56N2O5/c1-31(2)37-18-15-19-38(32(3)4)43(37)44-40(47)30-39(46)35(28-33-16-9-7-10-17-33)29-34-22-24-36(25-23-34)50-42(49)21-12-5-6-13-26-45-27-14-8-11-20-41(45)48/h7,9-10,15-19,22-25,31-32,35H,5-6,8,11-14,20-21,26-30H2,1-4H3,(H,44,47)
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n/an/a 3.60n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM398054
PNG
(US10322118, Urea-Based Scaffold Entry 1)
Show SMILES CCC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C20H26N2O3/c1-2-18(23)25-17-5-3-16(4-6-17)21-19(24)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H2,21,22,24)
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n/an/a 3.80n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182849
PNG
(US9149492, Compound 1A)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C30H35NO2/c1-21(2)26-16-11-17-27(22(3)4)30(26)31-29(33)20-28(32)25(18-23-12-7-5-8-13-23)19-24-14-9-6-10-15-24/h5-17,21-22,25H,18-20H2,1-4H3,(H,31,33)
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n/an/a 4.20n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM331833
PNG
(US10189791, CDDO-3P-Im 3)
Show SMILES CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(=O)n1cnc(c1)-c1cccnc1
Show InChI InChI=1/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-8-16-41-21-24)15-13-38(7)31(26(39)19-34)28(44)17-30-36(5)18-25(20-40)32(45)35(3,4)29(36)10-11-37(30,38)6/h8-9,16-18,21-23,26,29,31H,10-15,19H2,1-7H3
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n/an/a 4.30n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Because oxidative and inflammatory stress contribute to carcinogenesis (Albini & Sporn (2007) Nature Rev. Cancer 7:139-147), it was determined whethe...


US Patent US10189791 (2019)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2571F3P
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM331834
PNG
(US10189791, CDDO-2P-Im 4)
Show SMILES CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(=O)n1cnc(c1)-c1ccccn1
Show InChI InChI=1/C39H46N4O3/c1-34(2)13-15-39(33(46)43-22-27(42-23-43)26-10-8-9-17-41-26)16-14-38(7)31(25(39)20-34)28(44)18-30-36(5)19-24(21-40)32(45)35(3,4)29(36)11-12-37(30,38)6/h8-10,17-19,22-23,25,29,31H,11-16,20H2,1-7H3
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n/an/a 5.80n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Because oxidative and inflammatory stress contribute to carcinogenesis (Albini & Sporn (2007) Nature Rev. Cancer 7:139-147), it was determined whethe...


US Patent US10189791 (2019)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2571F3P
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50031873
PNG
(5-Chloro-6-[(2,5-dimethoxy-phenylamino)-methyl]-qu...)
Show SMILES COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1
Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-4-6-13(25-2)12(7-10)21-8-9-3-5-11-14(15(9)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)
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n/an/a 6.5n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM331835
PNG
(US10189791, CDDO-4P-Im 5)
Show SMILES CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(=O)n1cnc(c1)-c1ccncc1
Show InChI InChI=1/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-16-41-17-10-24)15-13-38(7)31(26(39)20-34)28(44)18-30-36(5)19-25(21-40)32(45)35(3,4)29(36)8-11-37(30,38)6/h9-10,16-19,22-23,26,29,31H,8,11-15,20H2,1-7H3
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n/an/a 9n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Because oxidative and inflammatory stress contribute to carcinogenesis (Albini & Sporn (2007) Nature Rev. Cancer 7:139-147), it was determined whethe...


US Patent US10189791 (2019)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2571F3P
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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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n/an/a 10n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182850
PNG
(US9149492, Compound 1B)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(O)cc1
Show InChI InChI=1/C30H35NO3/c1-20(2)26-11-8-12-27(21(3)4)30(26)31-29(34)19-28(33)24(17-22-9-6-5-7-10-22)18-23-13-15-25(32)16-14-23/h5-16,20-21,24,32H,17-19H2,1-4H3,(H,31,34)
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n/an/a 10.3n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18498
PNG
(6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)/t10-/s2
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n/an/a 13n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM331832
PNG
(US10189791, CDDO-Phenyl-Im 2)
Show SMILES CC1(C)CCC2(CCC3(C)C(C2C1)C(=O)C=C1C2(C)C=C(C#N)C(=O)C(C)(C)C2CCC31C)C(=O)n1cnc(c1)-c1ccccc1
Show InChI InChI=1/C40H47N3O3/c1-35(2)15-17-40(34(46)43-23-28(42-24-43)25-11-9-8-10-12-25)18-16-39(7)32(27(40)21-35)29(44)19-31-37(5)20-26(22-41)33(45)36(3,4)30(37)13-14-38(31,39)6/h8-12,19-20,23-24,27,30,32H,13-18,21H2,1-7H3
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n/an/a 14.7n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Because oxidative and inflammatory stress contribute to carcinogenesis (Albini & Sporn (2007) Nature Rev. Cancer 7:139-147), it was determined whethe...


US Patent US10189791 (2019)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2571F3P
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50327827
PNG
(1-(4-Nitrophenyl)-3-(1-propionylpiperidin-4-yl)ure...)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H20N4O4/c1-2-14(20)18-9-7-12(8-10-18)17-15(21)16-11-3-5-13(6-4-11)19(22)23/h3-6,12H,2,7-10H2,1H3,(H2,16,17,21)
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n/an/a 38n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18497
PNG
(6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)/t10-/s2
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Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182848
PNG
(US9149492, Eflucimibe (F12511))
Show SMILES CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1
Show InChI InChI=1/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)/t28-/s2
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n/an/a 39n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50165429
PNG
((4aS,6aS,6bR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-hept...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O
Show InChI InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-29(6)19(20(31)16-26)14-21(33)23-28(5)15-18(17-32)24(34)27(3,4)22(28)8-9-30(23,29)7/h14-15,20,22-23H,8-13,16H2,1-7H3,(H,35,36)/t20?,22?,23?,28-,29+,30+,31-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of inducible nitric oxide synthase in activated macrophages


Bioorg Med Chem Lett 15: 2215-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.031
BindingDB Entry DOI: 10.7270/Q23N245R
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
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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n/an/a 80n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM182848
PNG
(US9149492, Eflucimibe (F12511))
Show SMILES CCCCCCCCCCCCS[C@H](C(=O)Nc1cc(C)c(O)c(C)c1C)c1ccccc1
Show InChI InChI=1/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32)/t28-/s2
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n/an/a 110n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 120n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18492
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)
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n/an/a 169n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50082924
PNG
(6-(10,11-Dihydro-dibenzo[b,f]azepin-5-ylmethyl)-pt...)
Show SMILES Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc34)cnc2n1
Show InChI InChI=1S/C21H19N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-8,11H,9-10,12H2,(H4,22,23,24,26,27)
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n/an/a 210n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM182849
PNG
(US9149492, Compound 1A)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C30H35NO2/c1-21(2)26-16-11-17-27(22(3)4)30(26)31-29(33)20-28(32)25(18-23-12-7-5-8-13-23)19-24-14-9-6-10-15-24/h5-17,21-22,25H,18-20H2,1-4H3,(H,31,33)
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n/an/a 275n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM182847
PNG
(US9149492, K-604)
Show SMILES CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1
Show InChI InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)
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Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM182851
PNG
(US9149492, Compound 1C)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CCCCCCN2CCCCCC2=O)cc1
Show InChI InChI=1/C43H56N2O5/c1-31(2)37-18-15-19-38(32(3)4)43(37)44-40(47)30-39(46)35(28-33-16-9-7-10-17-33)29-34-22-24-36(25-23-34)50-42(49)21-12-5-6-13-26-45-27-14-8-11-20-41(45)48/h7,9-10,15-19,22-25,31-32,35H,5-6,8,11-14,20-21,26-30H2,1-4H3,(H,44,47)
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n/an/a 530n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18496
PNG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
Show SMILES COC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)
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n/an/a 550n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50165431
PNG
((4aS,6aS,6bR,12aR)-11-Cyano-2,2,6a,6b,9,9,12a-hept...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O
Show InChI InChI=1S/C31H43NO3/c1-26(2)12-14-31(25(34)35)15-13-29(6)20(21(31)17-26)8-9-23-28(5)16-19(18-32)24(33)27(3,4)22(28)10-11-30(23,29)7/h8,16,21-23H,9-15,17H2,1-7H3,(H,34,35)/t21?,22?,23?,28-,29+,30+,31-/m0/s1
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Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of inducible nitric oxide synthase in activated macrophages


Bioorg Med Chem Lett 15: 2215-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.031
BindingDB Entry DOI: 10.7270/Q23N245R
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM182852
PNG
(US9149492, Compound 1D)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CN2CCCCCC2=O)cc1
Show InChI InChI=1/C38H46N2O5/c1-26(2)32-14-11-15-33(27(3)4)38(32)39-35(42)24-34(41)30(22-28-12-7-5-8-13-28)23-29-17-19-31(20-18-29)45-37(44)25-40-21-10-6-9-16-36(40)43/h5,7-8,11-15,17-20,26-27,30H,6,9-10,16,21-25H2,1-4H3,(H,39,42)
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Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50360304
PNG
(CHEMBL516093 | US9149492, Beauveriolide I)
Show SMILES CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
Show InChI InChI=1/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18-,19-,21-,22+,23-/s2
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US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50360305
PNG
(CHEMBL409855 | US9149492, Beauveriolide III)
Show SMILES CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
Show InChI InChI=1/C27H41N3O5/c1-6-8-12-18(4)22-16-23(31)29-21(15-20-13-10-9-11-14-20)26(33)28-19(5)25(32)30-24(17(3)7-2)27(34)35-22/h9-11,13-14,17-19,21-22,24H,6-8,12,15-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t17-,18-,19-,21-,22-,24+/s2
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Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM398056
PNG
(US10322118, Urea-Based Scaffold Entry 4)
Show SMILES Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H8Cl2F2N2O2/c15-7-4-8(16)6-9(5-7)19-14(22)20-13(21)12-10(17)2-1-3-11(12)18/h1-6H,(H2,19,20,21,22)
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Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
Sterol O-acyltransferase 2


(Homo sapiens (Human))
BDBM182850
PNG
(US9149492, Compound 1B)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(O)cc1
Show InChI InChI=1/C30H35NO3/c1-20(2)26-11-8-12-27(21(3)4)30(26)31-29(34)19-28(33)24(17-22-9-6-5-7-10-22)18-23-13-15-25(32)16-14-23/h5-16,20-21,24,32H,17-19H2,1-4H3,(H,31,34)
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Dartmouth College

US Patent


Assay Description
Methods for assessing the selectively of ACAT1 inhibitors are known in the art and can be based upon any conventional assay including, but not limite...


US Patent US9149492 (2015)


BindingDB Entry DOI: 10.7270/Q2N015BF
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM398055
PNG
(US10322118, Urea-Based Scaffold Entry 3)
Show SMILES Cc1cc(C)cc(NC(=O)NC(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C16H14F2N2O2/c1-9-6-10(2)8-11(7-9)19-16(22)20-15(21)14-12(17)4-3-5-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
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US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18498
PNG
(6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)but-1-y...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H](C)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C18H22N4O3/c1-10(6-7-13-11(2)21-18(20)22-17(13)19)12-8-14(23-3)16(25-5)15(9-12)24-4/h8-10H,1-5H3,(H4,19,20,21,22)/t10-/s2
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Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM50385105
PNG
(CHEMBL2035874 | US10322118, Entry 8b)
Show SMILES CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O
Show InChI InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
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Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

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


(Toxoplasma gondii)
BDBM18491
PNG
(5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimid...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1cnc(N)nc1N
Show InChI InChI=1/C17H20N4O3/c1-10(5-6-11-9-20-17(19)21-16(11)18)12-7-13(22-2)15(24-4)14(8-12)23-3/h7-10H,1-4H3,(H4,18,19,20,21)
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n/an/a 3.10E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50165436
PNG
((4aS,6aR,6bR,12aR)-2,2,6a,6b,9,9,12a-Heptamethyl-1...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(C2C1)C(=O)CC1[C@@]2(C)C=CC(=O)C(C)(C)C2CC[C@@]31C)C(O)=O
Show InChI InChI=1S/C30H44O4/c1-25(2)12-14-30(24(33)34)15-13-29(7)23(18(30)17-25)19(31)16-21-27(5)10-9-22(32)26(3,4)20(27)8-11-28(21,29)6/h9-10,18,20-21,23H,8,11-17H2,1-7H3,(H,33,34)/t18?,20?,21?,23?,27-,28+,29+,30-/m0/s1
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Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of inducible nitric oxide synthase in activated macrophages


Bioorg Med Chem Lett 15: 2215-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.031
BindingDB Entry DOI: 10.7270/Q23N245R
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM50188084
PNG
(5-(1-(3,4,5-trimethoxyphenyl)propyl)pyrimidine-2,4...)
Show SMILES CCC(c1cc(OC)c(OC)c(OC)c1)c1cnc(N)nc1N
Show InChI InChI=1/C16H22N4O3/c1-5-10(11-8-19-16(18)20-15(11)17)9-6-12(21-2)14(23-4)13(7-9)22-3/h6-8,10H,5H2,1-4H3,(H4,17,18,19,20)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium hominis DHFR


Bioorg Med Chem Lett 16: 4366-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.047
BindingDB Entry DOI: 10.7270/Q2CC1097
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM18864
PNG
(3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]pr...)
Show SMILES OC(=O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM18862
PNG
(2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ac...)
Show SMILES OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
Show InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

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


(Cryptosporidium hominis)
BDBM18496
PNG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
Show SMILES COC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)
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n/an/a 5.00E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18491
PNG
(5-[3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimid...)
Show SMILES COc1cc(cc(OC)c1OC)C(C)C#Cc1cnc(N)nc1N
Show InChI InChI=1/C17H20N4O3/c1-10(5-6-11-9-20-17(19)21-16(11)18)12-7-13(22-2)15(24-4)14(8-12)23-3/h7-10H,1-4H3,(H4,18,19,20,21)
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n/an/a 5.30E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50165432
PNG
((4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-Heptamethyl-1...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O
Show InChI InChI=1S/C30H44O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,11-12,20-22H,9-10,13-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Dartmouth College

Curated by ChEMBL


Assay Description
Inhibition of inducible nitric oxide synthase in activated macrophages


Bioorg Med Chem Lett 15: 2215-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.031
BindingDB Entry DOI: 10.7270/Q23N245R
More data for this
Ligand-Target Pair
CFTR inhibitory factor, Cif


(Pseudomonas aeruginosa (strain UCBPP-PA14))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Dartmouth College

US Patent


Assay Description
The first step in characterizing the two compounds identified by high throughput screening was to verify that the inhibition was reproducible using f...


US Patent US10322118 (2019)

More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
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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n/an/a 8.00E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18494
PNG
(3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr...)
Show SMILES COc1cc(cc(OC)c1OC)C(O)C#Cc1c(C)nc(N)nc1N
Show InChI InChI=1/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
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n/an/a 9.10E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18495
PNG
(5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1...)
Show SMILES COC(C#Cc1cnc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C17H20N4O4/c1-22-12(6-5-10-9-20-17(19)21-16(10)18)11-7-13(23-2)15(25-4)14(8-11)24-3/h7-9,12H,1-4H3,(H4,18,19,20,21)
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n/an/a 9.80E+3n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Cryptosporidium hominis)
BDBM18490
PNG
(6-methyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-...)
Show SMILES COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C17H20N4O3/c1-10-12(16(18)21-17(19)20-10)7-5-6-11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9H,6H2,1-4H3,(H4,18,19,20,21)
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n/an/a 1.02E+4n/an/an/an/a7.025



Dartmouth College



Assay Description
Enzyme activity assays were performed by monitoring the rate of enzyme-dependent NADPH consumption at an absorbance of 340 nm over a period of severa...


J Med Chem 50: 940-50 (2007)


Article DOI: 10.1021/jm061027h
BindingDB Entry DOI: 10.7270/Q2KH0KKQ
More data for this
Ligand-Target Pair
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