BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 720 hits with Last Name = 'hsieh' and Initial = 'hp'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora A (1 to 403 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.80n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
4.60n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora C (1 to 309 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
4.60n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora C kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
13n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora B (62 to 344 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
61n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora C kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
79n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0460n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Aurora A expressed in Escherichia coli using RRR(GLRRASLG)4R-NH2 as substrate after 40 mins in presence of...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12178
PNG
((2S)-1-{[(2S,4S)-4-(2,3-dihydro-1H-isoindol-2-ylca...)
Show SMILES O=C([C@@H]1CN[C@@H](C1)C(=O)N1CCC[C@H]1C#N)N1Cc2ccccc2C1
Show InChI InChI=1S/C19H22N4O2/c20-9-16-6-3-7-23(16)19(25)17-8-15(10-21-17)18(24)22-11-13-4-1-2-5-14(13)12-22/h1-2,4-5,15-17,21H,3,6-8,10-12H2/t15-,16-,17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70n/an/an/an/a8.037



National Health Research Institutes



Assay Description
The enzyme activity resulted in the liberation of free pNA at 405 nm. Reaction progress was monitored using a Molecular Devices SpectraMax Plus micro...


Bioorg Med Chem Lett 16: 3268-72 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.037
BindingDB Entry DOI: 10.7270/Q22805V8
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320036
PNG
(CHEMBL1086235 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)/t25-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320040
PNG
(CHEMBL1085728 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320065
PNG
(CHEMBL1085970 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1
Show InChI InChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320057
PNG
(CHEMBL1083620 | ethyl 2-(4-(benzyloxy)-3-((S)-2-(5...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1
Show InChI InChI=1S/C29H36BrN3O8/c1-2-40-25(34)16-31-29(38)26(35)22(18-39-17-20-11-7-4-8-12-20)33-27(36)21(15-19-9-5-3-6-10-19)32-28(37)23-13-14-24(30)41-23/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,31,38)(H,32,37)(H,33,36)/t21-,22?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320039
PNG
(CHEMBL1085726 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+]([O-])=O
Show InChI InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320046
PNG
(CHEMBL1083930 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1
Show InChI InChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320041
PNG
(CHEMBL1083919 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(SC)ccc1Cl
Show InChI InChI=1S/C32H40ClN3O7S/c1-3-43-28(37)18-34-32(41)29(38)27(20-42-19-22-12-8-5-9-13-22)36-31(40)26(16-21-10-6-4-7-11-21)35-30(39)24-17-23(44-2)14-15-25(24)33/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)/t26-,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320042
PNG
(CHEMBL1085729 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C=Cc1cc(OC)ccc1OC
Show InChI InChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/t28-,29?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320047
PNG
(CHEMBL1085966 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC(=O)CC(C)(C)O1
Show InChI InChI=1S/C32H43N3O9/c1-4-43-27(37)18-33-31(41)28(38)25(20-42-19-22-13-9-6-10-14-22)35-29(39)24(15-21-11-7-5-8-12-21)34-30(40)26-16-23(36)17-32(2,3)44-26/h6,9-10,13-14,16,21,24-25H,4-5,7-8,11-12,15,17-20H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320035
PNG
(CHEMBL1083318 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C29H42N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.40n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320051
PNG
(CHEMBL1085974 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(C)c1[N+]([O-])=O
Show InChI InChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320060
PNG
(CHEMBL1085982 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C36H43N3O7/c1-2-46-33(41)22-37-36(44)34(42)31(24-45-23-26-14-7-4-8-15-26)39-35(43)30(20-25-12-5-3-6-13-25)38-32(40)21-28-18-11-17-27-16-9-10-19-29(27)28/h4,7-11,14-19,25,30-31H,2-3,5-6,12-13,20-24H2,1H3,(H,37,44)(H,38,40)(H,39,43)/t30-,31?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.70n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320064
PNG
(CHEMBL1085969 | Methyl 2-amino-4-([(1S)-2-(1-[(ben...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1
Show InChI InChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320053
PNG
(CHEMBL1085976 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F
Show InChI InChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human B cells


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320058
PNG
(CHEMBL1085980 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1
Show InChI InChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320052
PNG
(CHEMBL1085975 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H41N3O7/c1-3-42-28(36)19-33-32(40)29(37)27(21-41-20-24-12-8-5-9-13-24)35-31(39)26(18-23-10-6-4-7-11-23)34-30(38)25-16-14-22(2)15-17-25/h5,8-9,12-17,23,26-27H,3-4,6-7,10-11,18-21H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)/t26-,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320056
PNG
(CHEMBL1085979 | ethyl 2-((S)-3-((S)-2-(2-amino-5-b...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N
Show InChI InChI=1S/C31H39BrN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320043
PNG
(CHEMBL1085730 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1
Show InChI InChI=1S/C30H37N3O8S/c1-2-41-25(34)17-31-29(38)26(35)23(19-40-18-21-12-7-4-8-13-21)33-28(37)22(16-20-10-5-3-6-11-20)32-30(39)27(36)24-14-9-15-42-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,31,38)(H,32,39)(H,33,37)/t22-,23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50322822
PNG
((S)-N-(3-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320061
PNG
(CHEMBL1085983 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C
Show InChI InChI=1S/C34H42N4O7/c1-3-45-30(39)20-35-34(43)31(40)27(22-44-21-24-14-8-5-9-15-24)37-32(41)26(18-23-12-6-4-7-13-23)36-33(42)29-19-25-16-10-11-17-28(25)38(29)2/h5,8-11,14-17,19,23,26-27H,3-4,6-7,12-13,18,20-22H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t26-,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320044
PNG
(CHEMBL1083923 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccs1
Show InChI InChI=1S/C30H39N3O7S/c1-2-40-27(35)18-31-30(38)28(36)25(20-39-19-22-12-7-4-8-13-22)33-29(37)24(16-21-10-5-3-6-11-21)32-26(34)17-23-14-9-15-41-23/h4,7-9,12-15,21,24-25H,2-3,5-6,10-11,16-20H2,1H3,(H,31,38)(H,32,34)(H,33,37)/t24-,25?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320037
PNG
(CHEMBL1085727 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)25(19-44-18-21-11-7-4-8-12-21)35-30(40)24(15-20-9-5-3-6-10-20)34-29(39)23-16-22(32)13-14-26(23)36(42)43/h4,7-8,11-14,16,20,24-25H,2-3,5-6,9-10,15,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t24-,25?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50330230
PNG
(1-(4-(((1S)-2-Hydroxy-1-phenylethyl)amino)-5,6,7,8...)
Show SMILES OC[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)C=C)c1ccccc1
Show InChI InChI=1S/C20H20N4O2S/c1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13/h2-7,12,15,25H,1,8-11H2,(H,21,22,23)/t15-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50432686
PNG
(CHEMBL2347963)
Show SMILES CN(C)CCC(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C31H31N5O3/c1-36(2)17-16-26(38)34-24-15-9-14-23(18-24)27-28-30(35-25(19-37)21-10-5-3-6-11-21)32-20-33-31(28)39-29(27)22-12-7-4-8-13-22/h3-15,18,20,25,37H,16-17,19H2,1-2H3,(H,34,38)(H,32,33,35)/t25-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human wild type GST-tagged EGFR kinase domain expressed in Sf9 cells by luminescence assay


J Med Chem 56: 3889-903 (2013)


Article DOI: 10.1021/jm400072p
BindingDB Entry DOI: 10.7270/Q27W6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50320048
PNG
(CHEMBL1085971 | Glycine, N-[(3S)-4-benzyloxy-(2S)-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2-c3ccccc3C(=O)c12
Show InChI InChI=1S/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50330238
PNG
((E)-4-(Diethylamino)-1-(4-(((1R)-2-hydroxy-1-pheny...)
Show SMILES CCN(CC)C\C=C\C(=O)N1CCc2c(C1)sc1ncnc(N[C@H](CO)c3ccccc3)c21
Show InChI InChI=1S/C25H31N5O2S/c1-3-29(4-2)13-8-11-22(32)30-14-12-19-21(15-30)33-25-23(19)24(26-17-27-25)28-20(16-31)18-9-6-5-7-10-18/h5-11,17,20,31H,3-4,12-16H2,1-2H3,(H,26,27,28)/b11-8+/t20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 9n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320045
PNG
(CHEMBL1085731 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(s1)[N+]([O-])=O
Show InChI InChI=1S/C29H36N4O9S/c1-2-42-25(34)16-30-29(38)26(35)22(18-41-17-20-11-7-4-8-12-20)32-27(36)21(15-19-9-5-3-6-10-19)31-28(37)23-13-14-24(43-23)33(39)40/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,30,38)(H,31,37)(H,32,36)/t21-,22?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10.3n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50320054
PNG
(CHEMBL1085977 | ethyl 2-((S)-4-(benzyloxy)-3-((S)-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F
Show InChI InChI=1S/C31H37F2N3O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal GST-tagged Aurora C (1 to 275 end residues) expressed in baculovirus expression system using G...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/a8.037



National Health Research Institutes



Assay Description
The enzyme activity resulted in the liberation of free pNA at 405 nm. Reaction progress was monitored using a Molecular Devices SpectraMax Plus micro...


J Med Chem 49: 373-80 (2006)


Article DOI: 10.1021/jm0507781
BindingDB Entry DOI: 10.7270/Q28W3BJH
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50330242
PNG
((E)-4-(Dimethylamino)-1-(4-[(1S)-1-phenylpropyl]am...)
Show SMILES CC[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)\C=C\CN(C)C)c1ccccc1
Show InChI InChI=1S/C24H29N5OS/c1-4-19(17-9-6-5-7-10-17)27-23-22-18-12-14-29(21(30)11-8-13-28(2)3)15-20(18)31-24(22)26-16-25-23/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,26,27)/b11-8+/t19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
MER intracellular domain/EGFR extracellular domain chimera


(Homo sapiens (Human))
BDBM50330241
PNG
((E)-4-(Dimethylamino)-1-(4-[(1R)-1-phenylethyl]ami...)
Show SMILES C[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)\C=C\CN(C)C)c1ccccc1
Show InChI InChI=1S/C23H27N5OS/c1-16(17-8-5-4-6-9-17)26-22-21-18-11-13-28(20(29)10-7-12-27(2)3)14-19(18)30-23(21)25-15-24-22/h4-10,15-16H,11-14H2,1-3H3,(H,24,25,26)/b10-7+/t16-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal GST-tagged Aurora B (1 to 344 end residues) expressed in baculovirus expression system coexpre...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 720 total )  |  Next  |  Last  >>
Jump to: