BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 12210 hits with Last Name = 'son' and Initial = 'sh'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040857
PNG
((S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-ben...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c4)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.0900n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040861
PNG
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PubMed
 0.0900n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8143
PNG
(N-[3-bromo-5-(trifluoromethyl)phenyl]-4-{pyrazolo[...)
Show SMILES FC(F)(F)c1cc(Br)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C17H10BrF3N6/c18-11-6-10(17(19,20)21)7-12(8-11)25-16-22-5-3-14(26-16)13-9-24-27-15(13)2-1-4-23-27/h1-9H,(H,22,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 0.300n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040865
PNG
((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 0.440n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135269
PNG
(CHEMBL3745775)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 0.830n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8145
PNG
(N-(3,5-dichlorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Clc1cc(Cl)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C16H10Cl2N6/c17-10-6-11(18)8-12(7-10)22-16-19-5-3-14(23-16)13-9-21-24-15(13)2-1-4-20-24/h1-9H,(H,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8138
PNG
(N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-{pyraz...)
Show SMILES C1COc2ccc(Nc3nccc(n3)-c3cnn4ncccc34)cc2OC1
Show InChI InChI=1S/C19H16N6O2/c1-3-16-14(12-22-25(16)21-7-1)15-6-8-20-19(24-15)23-13-4-5-17-18(11-13)27-10-2-9-26-17/h1,3-8,11-12H,2,9-10H2,(H,20,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8136
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{pyrazolo[1...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1
Show InChI InChI=1S/C18H14N6O2/c1-2-15-13(11-21-24(15)20-6-1)14-5-7-19-18(23-14)22-12-3-4-16-17(10-12)26-9-8-25-16/h1-7,10-11H,8-9H2,(H,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8146
PNG
(N-(3,5-dimethylphenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C18H16N6/c1-12-8-13(2)10-14(9-12)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-11H,1-2H3,(H,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135268
PNG
(CHEMBL3747482)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15-,16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040860
PNG
((S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]qui...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C24H22N4O6S/c1-12-26-16-5-4-14-3-2-13(10-15(14)21(16)23(32)27-12)11-25-19-8-7-18(35-19)22(31)28-17(24(33)34)6-9-20(29)30/h2-5,7-8,10,17,25H,6,9,11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 1.10n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040863
PNG
((S)-2-{4-[(3-Amino-1-oxo-1,2-dihydro-benzo[f]quina...)
Show SMILES Nc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C25H23N5O6/c26-25-29-18-8-5-14-2-1-13(11-17(14)21(18)23(34)30-25)12-27-16-6-3-15(4-7-16)22(33)28-19(24(35)36)9-10-20(31)32/h1-8,11,19,27H,9-10,12H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 1.20n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50032936
PNG
(CHEMBL3356589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.5n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8171
PNG
(N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{2-phenylpy...)
Show SMILES C1COc2cc(Nc3nccc(n3)-c3c(nn4ncccc34)-c3ccccc3)ccc2O1
Show InChI InChI=1S/C24H18N6O2/c1-2-5-16(6-3-1)23-22(19-7-4-11-26-30(19)29-23)18-10-12-25-24(28-18)27-17-8-9-20-21(15-17)32-14-13-31-20/h1-12,15H,13-14H2,(H,25,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8144
PNG
(N-(3,5-difluorophenyl)-4-{pyrazolo[1,5-a]pyridazin...)
Show SMILES Fc1cc(F)cc(Nc2nccc(n2)-c2cnn3ncccc23)c1
Show InChI InChI=1S/C16H10F2N6/c17-10-6-11(18)8-12(7-10)22-16-19-5-3-14(23-16)13-9-21-24-15(13)2-1-4-20-24/h1-9H,(H,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8142
PNG
(N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-{pyrazol...)
Show SMILES COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(c1)C(F)(F)F
Show InChI InChI=1S/C18H13F3N6O/c1-28-13-8-11(18(19,20)21)7-12(9-13)25-17-22-6-4-15(26-17)14-10-24-27-16(14)3-2-5-23-27/h2-10H,1H3,(H,22,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8135
PNG
(N-(2H-1,3-benzodioxol-5-yl)-4-{pyrazolo[1,5-a]pyri...)
Show SMILES C1Oc2ccc(Nc3nccc(n3)-c3cnn4ncccc34)cc2O1
Show InChI InChI=1S/C17H12N6O2/c1-2-14-12(9-20-23(14)19-6-1)13-5-7-18-17(22-13)21-11-3-4-15-16(8-11)25-10-24-15/h1-9H,10H2,(H,18,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8130
PNG
(N-(4-nitrophenyl)-4-{pyrazolo[1,5-a]pyridazin-3-yl...)
Show SMILES O=N(=O)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C16H11N7O2/c24-23(25)12-5-3-11(4-6-12)20-16-17-9-7-14(21-16)13-10-19-22-15(13)2-1-8-18-22/h1-10H,(H,17,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8129
PNG
(4-[(4-{pyrazolo[1,5-a]pyridazin-3-yl}pyrimidin-2-y...)
Show SMILES N#Cc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1
Show InChI InChI=1S/C17H11N7/c18-10-12-3-5-13(6-4-12)22-17-19-9-7-15(23-17)14-11-21-24-16(14)2-1-8-20-24/h1-9,11H,(H,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8140
PNG
(N-[4-chloro-3-(trifluoromethyl)phenyl]-4-{pyrazolo...)
Show SMILES FC(F)(F)c1cc(Nc2nccc(n2)-c2cnn3ncccc23)ccc1Cl
Show InChI InChI=1S/C17H10ClF3N6/c18-13-4-3-10(8-12(13)17(19,20)21)25-16-22-7-5-14(26-16)11-9-24-27-15(11)2-1-6-23-27/h1-9H,(H,22,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2n/a<10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 2.5 uM ATP/ [gamma-32P] ATP. Af...

J Med Chem 47: 4716-30 (2004)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2VM49HJ
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040859
PNG
((S)-2-{5-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...)
Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc2C(=O)N(Cc2c1)[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H26N4O6/c1-15-29-22-8-5-17-4-3-16(11-21(17)25(22)26(35)30-15)13-31(2)19-6-7-20-18(12-19)14-32(27(20)36)23(28(37)38)9-10-24(33)34/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,33,34)(H,37,38)(H,29,30,35)/t23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 2.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50042378
PNG
(2-[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qui...)
Show SMILES Nc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H23N5O8S/c25-24-27-17-8-4-12-3-7-15(11-16(12)20(17)22(33)28-24)38(36,37)29-14-5-1-13(2-6-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-3,5-7,11,18,29H,4,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 2.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135275
PNG
(CHEMBL3746517)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C21H30N6O3S/c1-12(2)11-16(25-13(3)28)19(30)26-15(8-6-10-24-21(22)23)18(29)20-27-14-7-4-5-9-17(14)31-20/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H,25,28)(H,26,30)(H4,22,23,24)/t15-,16+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.90n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135270
PNG
(CHEMBL3747468)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.90n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135274
PNG
(CHEMBL404190)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1
Show InChI InChI=1S/C21H30N6O3S/c1-12(2)11-16(25-13(3)28)19(30)26-15(8-6-10-24-21(22)23)18(29)20-27-14-7-4-5-9-17(14)31-20/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H,25,28)(H,26,30)(H4,22,23,24)/t15-,16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 3.40n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040862
PNG
((S)-2-{6-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5c(c4)sn([C@@H](CCC(O)=O)C(O)=O)c5=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H22N4O6S/c1-13-28-19-7-4-15-3-2-14(10-18(15)23(19)24(33)29-13)12-27-16-5-6-17-21(11-16)37-30(25(17)34)20(26(35)36)8-9-22(31)32/h2-7,10-11,20,27H,8-9,12H2,1H3,(H,31,32)(H,35,36)(H,28,29,33)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
PubMed
 4n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 5.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040858
PNG
((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...)
Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 5.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040858
PNG
((S)-2-[4-(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quina...)
Show SMILES Cc1nc2ccc3ccc(cc3c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-9,12,20,29H,10-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 5.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase 2


(Homo sapiens (Human))		BDBM50123324
PNG
(7-Methoxy-6-oxazol-5-yl-2-phenyl-1H-quinolin-4-one...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccccc1
Show InChI InChI=1S/C19H14N2O3/c1-23-18-9-16-13(7-14(18)19-10-20-11-24-19)17(22)8-15(21-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against IMPDH II with respect to IMP and NAD

Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135269
PNG
(CHEMBL3745775)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 8n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50032936
PNG
(CHEMBL3356589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 10n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135268
PNG
(CHEMBL3747482)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15-,16-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 11n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135270
PNG
(CHEMBL3747468)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 11n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50042375
PNG
(2-[4-(3-Methyl-1-oxo-1,2,5,6-tetrahydro-benzo[f]qu...)
Show SMILES Cc1nc2CCc3ccc(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C25H24N4O8S/c1-13-26-19-9-5-14-4-8-17(12-18(14)22(19)24(33)27-13)38(36,37)29-16-6-2-15(3-7-16)23(32)28-20(25(34)35)10-11-21(30)31/h2-4,6-8,12,20,29H,5,9-11H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 18n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50230985
PNG
(CHEMBL306705)
Show SMILES Nc1nc(O)c2c(ccc3ccc(Br)cc23)n1
Show InChI InChI=1S/C12H8BrN3O/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(17)16-12(14)15-9/h1-5H,(H3,14,15,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 20n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135272
PNG
(CHEMBL3747618)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C17H28N6O3S/c1-10(2)9-13(22-11(3)24)15(26)23-12(5-4-6-21-17(18)19)14(25)16-20-7-8-27-16/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,22,24)(H,23,26)(H4,18,19,21)/t12-,13+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 22n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50040864
PNG
((S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo...)
Show SMILES CN(Cc1ccc2ccc3nc(C)[nH]c(=O)c3c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 22n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.

J Med Chem 37: 838-44 (1994)


BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135271
PNG
(CHEMBL3747575)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C17H28N6O3S/c1-10(2)9-13(22-11(3)24)15(26)23-12(5-4-6-21-17(18)19)14(25)16-20-7-8-27-16/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,22,24)(H,23,26)(H4,18,19,21)/t12-,13-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 22n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50042382
PNG
(2-[4-(3-Amino-1-oxo-1,2,5,6-tetrahydro-benzo[f]qui...)
Show SMILES Nc1nc2CCc3cc(ccc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H23N5O8S/c25-24-27-17-8-3-13-11-15(6-7-16(13)20(17)22(33)28-24)38(36,37)29-14-4-1-12(2-5-14)21(32)26-18(23(34)35)9-10-19(30)31/h1-2,4-7,11,18,29H,3,8-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 57n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50042380
PNG
(2-[4-(3-Amino-8-bromo-1-oxo-1,2,5,6-tetrahydro-ben...)
Show SMILES Nc1nc2CCc3cc(Br)c(cc3-c2c(=O)[nH]1)S(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H22BrN5O8S/c25-15-9-12-3-6-16-20(22(34)29-24(26)28-16)14(12)10-18(15)39(37,38)30-13-4-1-11(2-5-13)21(33)27-17(23(35)36)7-8-19(31)32/h1-2,4-5,9-10,17,30H,3,6-8H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 79n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase isolated from an E. coli harboring thy A gene cloned from SV40 transformed human fibroblast cells

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50231342
PNG
(CHEMBL118750)
Show SMILES [H][C@@](CCC(O)=O)(NC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc2ccc3nc(N)nc(O)c3c2c1)C(O)=O
Show InChI InChI=1S/C24H21N5O8S/c25-24-27-17-8-4-12-1-5-14(11-16(12)20(17)22(33)28-24)29-38(36,37)15-6-2-13(3-7-15)21(32)26-18(23(34)35)9-10-19(30)31/h1-8,11,18,29H,9-10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 100n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human thymidylate synthase (TS) isolated from an Escherichia coli harboring a plasmid with thy A gene cloned from SV40 transfo...

J Med Chem 36: 3464-71 (1993)


BindingDB Entry DOI: 10.7270/Q2K0739T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM164638
PNG
(BDBM166759 | US10604504, Example 223 | US11623921,...)
Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
 116n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of His-tagged BTK (unknown origin) after 1.5 hrs by HTRF analysis

J Med Chem 62: 3228-3250 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00167
BindingDB Entry DOI: 10.7270/Q2ZK5M66
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135275
PNG
(CHEMBL3746517)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C21H30N6O3S/c1-12(2)11-16(25-13(3)28)19(30)26-15(8-6-10-24-21(22)23)18(29)20-27-14-7-4-5-9-17(14)31-20/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H,25,28)(H,26,30)(H4,22,23,24)/t15-,16+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 177n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135274
PNG
(CHEMBL404190)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1
Show InChI InChI=1S/C21H30N6O3S/c1-12(2)11-16(25-13(3)28)19(30)26-15(8-6-10-24-21(22)23)18(29)20-27-14-7-4-5-9-17(14)31-20/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H,25,28)(H,26,30)(H4,22,23,24)/t15-,16-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 227n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135272
PNG
(CHEMBL3747618)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C17H28N6O3S/c1-10(2)9-13(22-11(3)24)15(26)23-12(5-4-6-21-17(18)19)14(25)16-20-7-8-27-16/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,22,24)(H,23,26)(H4,18,19,21)/t12-,13+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 246n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein homolog


(Mus musculus)		BDBM50135271
PNG
(CHEMBL3747575)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C17H28N6O3S/c1-10(2)9-13(22-11(3)24)15(26)23-12(5-4-6-21-17(18)19)14(25)16-20-7-8-27-16/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,22,24)(H,23,26)(H4,18,19,21)/t12-,13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 334n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 12210 total )  |  Next  |  Last  >>
Jump to: