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Compile Data Set for Download or QSAR

Found 29 hits from Duke University Medical Center   
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50394562
PNG
(ERISMODEGIB | LDE225 | N-(6-((2S,6R)-2,6-dimethylm...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(NC(=O)c2cccc(c2C)-c2ccc(OC(F)(F)F)cc2)cn1
Show InChI InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
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6n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50232973
PNG
(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
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12.7n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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16.2n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50394561
PNG
(CHEMBL2160208)
Show SMILES O=C(NC1CCN(Cc2ccc(nc2)N2CCC(CC2)NC(=O)c2cccc(c2)-c2cccnc2)CC1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C40H41N7O2/c48-39(32-7-1-5-30(23-32)34-9-3-17-41-26-34)44-36-13-19-46(20-14-36)28-29-11-12-38(43-25-29)47-21-15-37(16-22-47)45-40(49)33-8-2-6-31(24-33)35-10-4-18-42-27-35/h1-12,17-18,23-27,36-37H,13-16,19-22,28H2,(H,44,48)(H,45,49)
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37.9n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM13307
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-{2-[(...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
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n/an/a 0.5n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM31423
PNG
(ethylenediamine scaffold, 4)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3
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n/an/a 1.20n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 1.5n/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50394561
PNG
(CHEMBL2160208)
Show SMILES O=C(NC1CCN(Cc2ccc(nc2)N2CCC(CC2)NC(=O)c2cccc(c2)-c2cccnc2)CC1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C40H41N7O2/c48-39(32-7-1-5-30(23-32)34-9-3-17-41-26-34)44-36-13-19-46(20-14-36)28-29-11-12-38(43-25-29)47-21-15-37(16-22-47)45-40(49)33-8-2-6-31(24-33)35-10-4-18-42-27-35/h1-12,17-18,23-27,36-37H,13-16,19-22,28H2,(H,44,48)(H,45,49)
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n/an/a 2.60n/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM31424
PNG
(ethylenediamine scaffold, 5)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
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n/an/a 3n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM31425
PNG
(ethylenediamine scaffold, 7)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
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n/an/a 5n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Geranylgeranyl Transferase (GGTase-I)


(Homo sapiens (human))
BDBM14713
PNG
(GGTI-DU40 | N-[(1S)-1-carbamoyl-2-phenylethyl]-4-{...)
Show SMILES CSCCc1c(OCCCC(=O)N[C@@H](Cc2ccccc2)C(N)=O)n(nc1-c1cccnc1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H31Cl2N5O3S/c1-41-16-13-23-28(21-9-5-14-34-19-21)36-37(22-11-12-24(31)25(32)18-22)30(23)40-15-6-10-27(38)35-26(29(33)39)17-20-7-3-2-4-8-20/h2-5,7-9,11-12,14,18-19,26H,6,10,13,15-17H2,1H3,(H2,33,39)(H,35,38)/t26-/m0/s1
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n/an/a 8.24n/an/an/an/a7.730



Duke University Medical Center



Assay Description
Compounds were tested as inhibitors of FTase or GGTase-1 in vitro using purified recombinant mammalian enzymes to catalyze the reactions between [3H]...


J Biol Chem 281: 12445-50 (2006)


Article DOI: 10.1074/jbc.M600168200
BindingDB Entry DOI: 10.7270/Q2PC30N8
More data for this
Ligand-Target Pair
TGM2/ Janus Kinase 3


(Homo sapiens (Human))
BDBM81345
PNG
(Z4626 (ZM 39923))
Show SMILES Oc1c(Br)cc(\C=c2\c3cc(I)ccc3[nH]c2=C)cc1Br
Show InChI InChI=1S/C16H10Br2INO/c1-8-11(12-7-10(19)2-3-15(12)20-8)4-9-5-13(17)16(21)14(18)6-9/h2-7,20-21H,1H2/b11-4+
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n/an/a 10n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM13307
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-{2-[(...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
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n/an/a 56n/an/an/an/a7.730



Duke University Medical Center



Assay Description
In vitro inhibition assay of human PFT was done by measuring the incorporation of [3H] FPP (Amersham Biosciences, Piscataway, NJ) into wild type H-Ra...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM31426
PNG
(ethylenediamine scaffold, 10)
Show SMILES Cn1cncc1CN(CCN(CC1CCN(CC1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1-c1cccc(CCC(O)=O)c1)c1ccc(cc1)C#N
Show InChI InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)
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n/an/a 70n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM31425
PNG
(ethylenediamine scaffold, 7)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
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n/an/a 160n/an/an/an/a7.730



Duke University Medical Center



Assay Description
In vitro inhibition assay of human PFT was done by measuring the incorporation of [3H] FPP (Amersham Biosciences, Piscataway, NJ) into wild type H-Ra...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50232973
PNG
(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
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n/an/a 484n/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM31426
PNG
(ethylenediamine scaffold, 10)
Show SMILES Cn1cncc1CN(CCN(CC1CCN(CC1)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1-c1cccc(CCC(O)=O)c1)c1ccc(cc1)C#N
Show InChI InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)
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n/an/a 800n/an/an/an/a7.730



Duke University Medical Center



Assay Description
In vitro inhibition assay of human PFT was done by measuring the incorporation of [3H] FPP (Amersham Biosciences, Piscataway, NJ) into wild type H-Ra...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGM2/ Cdc25


(Homo sapiens (Human))
BDBM50208827
PNG
(2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione |...)
Show SMILES OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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n/an/a 1.00E+3n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM81348
PNG
(β-Lapachone (A3) | R115 (Reactive Blue 2))
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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n/an/a 1.80E+3n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM14713
PNG
(GGTI-DU40 | N-[(1S)-1-carbamoyl-2-phenylethyl]-4-{...)
Show SMILES CSCCc1c(OCCCC(=O)N[C@@H](Cc2ccccc2)C(N)=O)n(nc1-c1cccnc1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C30H31Cl2N5O3S/c1-41-16-13-23-28(21-9-5-14-34-19-21)36-37(22-11-12-24(31)25(32)18-22)30(23)40-15-6-10-27(38)35-26(29(33)39)17-20-7-3-2-4-8-20/h2-5,7-9,11-12,14,18-19,26H,6,10,13,15-17H2,1H3,(H2,33,39)(H,35,38)/t26-/m0/s1
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n/an/a>2.00E+3n/an/an/an/a7.730



Duke University Medical Center



Assay Description
Compounds were tested as inhibitors of FTase or GGTase-1 in vitro using purified recombinant mammalian enzymes to catalyze the reactions between [3H]...


J Biol Chem 281: 12445-50 (2006)


Article DOI: 10.1074/jbc.M600168200
BindingDB Entry DOI: 10.7270/Q2PC30N8
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM24778
PNG
(2-methyl-1,4-dihydronaphthalene-1,4-dione | 2-meth...)
Show SMILES CC1=CC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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n/an/a 2.20E+3n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
TGM2/ EGFR


(Homo sapiens (Human))
BDBM4363
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethio...)
Show SMILES NC(=S)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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n/an/a 3.00E+3n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM31423
PNG
(ethylenediamine scaffold, 4)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3
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n/an/a 3.70E+3n/an/an/an/a7.730



Duke University Medical Center



Assay Description
In vitro inhibition assay of human PFT was done by measuring the incorporation of [3H] FPP (Amersham Biosciences, Piscataway, NJ) into wild type H-Ra...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (human))
BDBM31424
PNG
(ethylenediamine scaffold, 5)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
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n/an/a 4.05E+3n/an/an/an/a7.730



Duke University Medical Center



Assay Description
In vitro inhibition assay of human PFT was done by measuring the incorporation of [3H] FPP (Amersham Biosciences, Piscataway, NJ) into wild type H-Ra...


Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM81347
PNG
(L2037 (beta-lapachone))
Show SMILES CN(N=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
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n/an/a 5.00E+3n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
TGM2/ cRaf Kinase


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50085415
PNG
(3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-d...)
Show SMILES Oc1c(Br)cc(\C=C2/C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-
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n/an/a 1.50E+4n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
TGM2/ Tyrosine Phosphatase


(Homo sapiens (Human))
BDBM81346
PNG
(CHEMBL538798 | M9440 (Me-3,4-dephostatin))
Show SMILES CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
Show InChI InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3
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n/an/a 1.80E+4n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
TGM2/ cRaf Kinase


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50126829
PNG
((E)-1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl...)
Show SMILES CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O
Show InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
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n/an/a 2.00E+4n/an/an/an/an/a37



Duke University Medical Center



Assay Description
In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase...


Chem Biol 15: 969-78 (2008)


Article DOI: 10.1016/j.chembiol.2008.07.015
BindingDB Entry DOI: 10.7270/Q2DR2SZR
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50232973
PNG
(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
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n/an/an/a 12.4n/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to wild type Smo expressed in U2OS cells by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)