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PubMed code 28505447

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM50323697
PNG
((3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL...)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
Show InChI InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
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21n/an/an/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human O-GlcNAcase using pNP-GlcNAc as substrate measured for 5 mins by UV-VIS spectrophotometer


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIF1A/p300/CREB-binding protein


(Homo sapiens (Human))
BDBM50453820
PNG
(CHEMBL4208500)
Show SMILES CC1=NN(C(=O)C1=Cc1ccc(o1)-c1cc(C)c(C)cc1[N+]([O-])=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)/b19-12-
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400n/an/an/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Competitive inhibition of VMA intein chitin binding domain-fused p300 HAT domain M1652G mutant (unknown origin) expressed in Escherichia coli BL21(RI...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50138764
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
Show InChI InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50453819
PNG
(CHEMBL4210419)
Show SMILES Brc1ccc(Cn2cncc2Cn2cc(C(=O)N3CCOCC3)c(c2)-c2cccc3ccccc23)cc1
Show InChI InChI=1S/C30H27BrN4O2/c31-24-10-8-22(9-11-24)17-35-21-32-16-25(35)18-33-19-28(27-7-3-5-23-4-1-2-6-26(23)27)29(20-33)30(36)34-12-14-37-15-13-34/h1-11,16,19-21H,12-15,17-18H2
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n/an/a 0.800n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase (unknown origin) using H-ras as substrate


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50453817
PNG
(CHEMBL4218727)
Show SMILES CSCC[C@@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(O)=O
Show InChI InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50092365
PNG
((R)-1-((1H-imidazol-5-yl)methyl)-3-benzyl-4-(thiop...)
Show SMILES O=S(=O)(N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N)c1cccs1
Show InChI InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FTase


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM14459
PNG
((+)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1
Show InChI InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of rat brain FTase assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS after 30 mins by liquid scintillat...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NEDD8


(Homo sapiens)
BDBM50285607
PNG
(MLN-4924 | MLN-4924003 | PEVONEDISTAT | Pevonedist...)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of NEDD8 (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50076128
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C22H29N3O3S/c1-14(2)10-20(22(27)28)25-21(26)18-9-8-17(24-12-16(23)13-29)11-19(18)15-6-4-3-5-7-15/h3-9,11,14,16,20,24,29H,10,12-13,23H2,1-2H3,(H,25,26)(H,27,28)/t16-,20+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl P...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 6.70n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human RIPK2 expressed in Sf9 cells after 1 hr by ADP-Glo assay


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from Kirsten virus-transformed human osteosarcoma cells using K-rasB peptide as substrate in presence of [3H]farnesyl PP...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-myristoyltransferase (NMT1)


(Aspergillus fumigatus)
BDBM50033418
PNG
(CHEMBL3357685)
Show SMILES CC(C)Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1
Show InChI InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3
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n/an/a 12n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aspergillus fumigatus NMT (Gln86 to Leu492 residues) expressed in Escherichia coli BL21(DE3) pLysS cells using [3H]-myristo...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BRAF/CRAF


(Homo sapiens (Human))
BDBM50453816
PNG
(BGB-283 | Bgb 283 | LIFIRAFENIB | Lifirafenib)
Show SMILES FC(F)(F)c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5NC(=O)CCc45)cc3[C@@H]12
Show InChI InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of BRAF (unknown origin) using MEK1 K97R mutant as substrate preincubated for 60 to 120 mins followed by substrate addition measured after...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50453818
PNG
(CHEMBL4202636)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)CN1C[C@@H](N=C(c2ccccc2)c2ccccc12)N(C)C(=O)[C@H](N)CS
Show InChI InChI=1S/C27H35N5O4S2/c1-31(26(34)20(28)17-37)23-15-32(16-24(33)29-21(13-14-38-3)27(35)36-2)22-12-8-7-11-19(22)25(30-23)18-9-5-4-6-10-18/h4-12,20-21,23,37H,13-17,28H2,1-3H3,(H,29,33)/t20-,21+,23+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase (unknown origin)


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50076141
PNG
((S)-2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-na...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl P...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50076141
PNG
((S)-2-[4-((R)-2-Amino-3-mercapto-propylamino)-2-na...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Sharpin/RBCK1/RNF31


(Homo sapiens)
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of petit-LUBAC (unknown origin)-mediated ubiquitylation expressed in Escherichia coli BL21 after 2 hrs in presence of E1, UbcH5c, E3 and u...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM29315
PNG
(2-amino-1,3,4-thiadiazole, 9)
Show SMILES Nc1nnc(Sc2ncc(s2)[N+]([O-])=O)s1
Show InChI InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
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n/an/a 700n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of JNK (unknown origin)


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50370385
PNG
((R)-TIPIFARNIB | R-11577 | R-115777 | Tipifarnib |...)
Show SMILES Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2n(C)c(=O)cc(-c3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 isolated from Kirsten virus-transformed human osteosarcoma cells using biotin-YRASNRSCAIL peptide as substrate after 120 mins i...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ubiquitin-like modifier-activating enzyme 6


(Homo sapiens (Human))
BDBM50285607
PNG
(MLN-4924 | MLN-4924003 | PEVONEDISTAT | Pevonedist...)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of UBA6 (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
SUMO-activating enzyme


(Homo sapiens (Human))
BDBM50285607
PNG
(MLN-4924 | MLN-4924003 | PEVONEDISTAT | Pevonedist...)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of SAE (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50453818
PNG
(CHEMBL4202636)
Show SMILES COC(=O)[C@H](CCSC)NC(=O)CN1C[C@@H](N=C(c2ccccc2)c2ccccc12)N(C)C(=O)[C@H](N)CS
Show InChI InChI=1S/C27H35N5O4S2/c1-31(26(34)20(28)17-37)23-15-32(16-24(33)29-21(13-14-38-3)27(35)36-2)22-12-8-7-11-19(22)25(30-23)18-9-5-4-6-10-18/h4-12,20-21,23,37H,13-17,28H2,1-3H3,(H,29,33)/t20-,21+,23+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 (unknown origin)


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
geranylgeranyltransferase type-I


(Rattus norvegicus)
BDBM14459
PNG
((+)-4-[2-[4-(8-Chloro-3,10-dibromo-6,11-dihydro-5H...)
Show SMILES NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1
Show InChI InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of rat brain GGTase1 assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl PPi to H-Ras-CVLL after 30 mins by l...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Ubiquitin-like modifier-activating enzyme ATG7


(Homo sapiens (Human))
BDBM50285607
PNG
(MLN-4924 | MLN-4924003 | PEVONEDISTAT | Pevonedist...)
Show SMILES NS(=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n1ccc2c(N[C@H]3CCc4ccccc34)ncnc12
Show InChI InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ATG7 (unknown origin) assessed as decrease in formation of E2-UBL thioester reaction product


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
HIF1A/p300/CREB-binding protein


(Homo sapiens (Human))
BDBM50151658
PNG
(CHEMBL3775671)
Show SMILES COc1ccc(cc1)S(=O)(=O)ON=C1C=C(C)C(=O)C(C)=C1
Show InChI InChI=1S/C15H15NO5S/c1-10-8-12(9-11(2)15(10)17)16-21-22(18,19)14-6-4-13(20-3)5-7-14/h4-9H,1-3H3
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n/an/a 1.98E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of p300 catalytic domain (unknown origin) using histone H3 as substrate preincubated for 15 mins followed by substrate addition measured a...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50076142
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GGTase1 (unknown origin) expressed in mouse NIH-3T3 cells transfected with k-Ras4B assessed as decrease in geranylgeranylation of k-Ras...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
HIF1A/p300/CREB-binding protein


(Homo sapiens (Human))
BDBM50366305
PNG
(CHEBI:70328 | CHEMBL445599)
Show SMILES CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C
Show InChI InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged recombinant p300 (unknown origin) expressed in baculovirus infected Sf21 cells using human histone as substrate...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50076142
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of FTase (unknown origin) expressed in mouse NIH-3T3 cells cells transfected with human H-Ras assessed as decrease in farnesylation of H-R...


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Rattus norvegicus)
BDBM50323697
PNG
((3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL...)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1
Show InChI InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of O-GlcNAcase in rat PC12 cells assessed as induction of OGlcNAcylation after 24 hrs by Western blot method


J Med Chem 61: 3239-3252 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01817
BindingDB Entry DOI: 10.7270/Q2542R5N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%