BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 192 hits Enz. Inhib. hit(s) with all data for entry = 50017811   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338599
PNG
(CHEMBL1683973 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1
Show InChI InChI=1S/C27H28ClFN4O/c1-20-24(10-3-2-4-13-33-14-5-6-15-33)27(31-19-30-20)32-23-11-12-26(25(28)17-23)34-18-21-8-7-9-22(29)16-21/h7-9,11-12,16-17,19H,2,4-6,13-15,18H2,1H3,(H,30,31,32)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433916
PNG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
Show SMILES O=C1c2ccccc2-c2[nH]nc3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin)

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50360467
PNG
(CHEMBL1934633)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNC2CC2)cc1
Show InChI InChI=1S/C30H28ClFN4O/c1-20-27(13-9-21-5-7-22(8-6-21)17-33-25-10-11-25)30(35-19-34-20)36-26-12-14-29(28(31)16-26)37-18-23-3-2-4-24(32)15-23/h2-9,12-16,19,25,33H,10-11,17-18H2,1H3,(H,34,35,36)/b13-9+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338595
PNG
(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6...)
Show SMILES CCN1CCN(CC1)C(=O)C(\F)=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C27H28ClF2N5O2/c1-3-34-9-11-35(12-10-34)27(36)24(30)15-22-18(2)31-17-32-26(22)33-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,31,32,33)/b24-15-
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360462
PNG
(CHEMBL1934629)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1
Show InChI InChI=1S/C28H25ClFN5OS/c1-19-24(8-10-27-31-15-23(37-27)16-35-11-2-3-12-35)28(33-18-32-19)34-22-7-9-26(25(29)14-22)36-17-20-5-4-6-21(30)13-20/h4-7,9,13-15,18H,2-3,11-12,16-17H2,1H3,(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338592
PNG
(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-19-23(6-8-26(35)30-9-10-34-11-13-36-14-12-34)27(32-18-31-19)33-22-5-7-25(24(28)16-22)37-17-20-3-2-4-21(29)15-20/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,35)(H,31,32,33)/b8-6+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 114n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433914
PNG
(CHEMBL2380575)
Show SMILES CCOc1ccc2[nH]nc(-c3cccc(NC(C)=O)c3)c2c1
Show InChI InChI=1S/C17H17N3O2/c1-3-22-14-7-8-16-15(10-14)17(20-19-16)12-5-4-6-13(9-12)18-11(2)21/h4-10H,3H2,1-2H3,(H,18,21)(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 116n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433905
PNG
(CHEMBL2380584)
Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(CC(C)C)c1)-c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C22H25N5O3S/c1-4-30-21-10-19-20(9-18(21)16-11-24-27(13-16)12-14(2)3)25-26-22(19)15-6-5-7-17(8-15)31(23,28)29/h5-11,13-14H,4,12H2,1-3H3,(H,25,26)(H2,23,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 119n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338590
PNG
(CHEMBL1683964 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C31H30ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)/b11-9+
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360465
PNG
(CHEMBL1934631)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H30ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)/b12-10+
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50072839
PNG
(CHEMBL3410066)
Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCc3ccccc3)nccn12
Show InChI InChI=1S/C23H21N5O/c29-23(27-19-10-11-19)18-8-6-17(7-9-18)20-15-26-22-21(24-12-13-28(20)22)25-14-16-4-2-1-3-5-16/h1-9,12-13,15,19H,10-11,14H2,(H,24,25)(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360464
PNG
(CHEMBL1934630)
Show SMILES CC(C)NCc1ccc(OCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1
Show InChI InChI=1S/C31H30ClFN4O2/c1-21(2)34-18-23-9-12-27(13-10-23)38-15-5-8-28-22(3)35-20-36-31(28)37-26-11-14-30(29(32)17-26)39-19-24-6-4-7-25(33)16-24/h4,6-7,9-14,16-17,20-21,34H,15,18-19H2,1-3H3,(H,35,36,37)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
40S ribosomal protein S27


(Homo sapiens (Human))		BDBM50420401
PNG
(CHEMBL2089255 | US11208696, Example 31)
Show SMILES CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 131n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338609
PNG
(CHEMBL1683955 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
Show InChI InChI=1S/C19H17ClFN3O/c1-12-13(2)22-11-23-19(12)24-16-6-7-18(17(20)9-16)25-10-14-4-3-5-15(21)8-14/h3-9,11H,10H2,1-2H3,(H,22,23,24)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360460
PNG
(CHEMBL1934627)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)o1
Show InChI InChI=1S/C29H26ClFN4O2/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338587
PNG
(CHEMBL1683961 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCOCC1
Show InChI InChI=1S/C27H28ClFN4O2/c1-20-24(8-3-2-4-11-33-12-14-34-15-13-33)27(31-19-30-20)32-23-9-10-26(25(28)17-23)35-18-21-6-5-7-22(29)16-21/h5-7,9-10,16-17,19H,2,4,11-15,18H2,1H3,(H,30,31,32)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338595
PNG
(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6...)
Show SMILES CCN1CCN(CC1)C(=O)C(\F)=C\c1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C27H28ClF2N5O2/c1-3-34-9-11-35(12-10-34)27(36)24(30)15-22-18(2)31-17-32-26(22)33-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,3,9-12,16H2,1-2H3,(H,31,32,33)/b24-15-
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 156n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433909
PNG
(CHEMBL2380580)
Show SMILES CCOc1cc2c(n[nH]c2cc1-c1ccccc1)-c1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C21H19N3O3S/c1-2-27-20-13-18-19(12-17(20)14-7-4-3-5-8-14)23-24-21(18)15-9-6-10-16(11-15)28(22,25)26/h3-13H,2H2,1H3,(H,23,24)(H2,22,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 173n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50072834
PNG
(CHEMBL3410061)
Show SMILES CC(C)CNc1nccn2c(cnc12)-c1ccc(cc1)C(=O)NC1CCC1
Show InChI InChI=1S/C21H25N5O/c1-14(2)12-23-19-20-24-13-18(26(20)11-10-22-19)15-6-8-16(9-7-15)21(27)25-17-4-3-5-17/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,22,23)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360461
PNG
(CHEMBL1934628)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)s1
Show InChI InChI=1S/C29H26ClFN4OS/c1-20-26(11-10-24-8-9-25(37-24)17-35-13-2-3-14-35)29(33-19-32-20)34-23-7-12-28(27(30)16-23)36-18-21-5-4-6-22(31)15-21/h4-9,12,15-16,19H,2-3,13-14,17-18H2,1H3,(H,32,33,34)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433913
PNG
(CHEMBL2380576)
Show SMILES CCOc1ccc2[nH]nc(-c3cccc(c3)C(N)=O)c2c1
Show InChI InChI=1S/C16H15N3O2/c1-2-21-12-6-7-14-13(9-12)15(19-18-14)10-4-3-5-11(8-10)16(17)20/h3-9H,2H2,1H3,(H2,17,20)(H,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 189n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338590
PNG
(CHEMBL1683964 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C31H30ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)/b11-9+
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50360453
PNG
(CHEMBL1934626)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
Show InChI InChI=1S/C31H27ClF2N4O/c1-21-27(11-8-22-7-9-24(29(34)16-22)18-38-13-2-3-14-38)31(36-20-35-21)37-26-10-12-30(28(32)17-26)39-19-23-5-4-6-25(33)15-23/h4-7,9-10,12,15-17,20H,2-3,13-14,18-19H2,1H3,(H,35,36,37)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50420400
PNG
(CHEMBL2089254)
Show SMILES CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
Show InChI InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433906
PNG
(CHEMBL2380583)
Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PDB
Article
PubMed
n/an/a 198n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360456
PNG
(CHEMBL1934622)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)cc1
Show InChI InChI=1S/C30H28ClFN4O3S/c1-21-27(12-10-22-6-8-23(9-7-22)18-33-14-15-40(2,37)38)30(35-20-34-21)36-26-11-13-29(28(31)17-26)39-19-24-4-3-5-25(32)16-24/h3-9,11,13,16-17,20,33H,14-15,18-19H2,1-2H3,(H,34,35,36)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
40S ribosomal protein S27


(Homo sapiens (Human))		BDBM50420399
PNG
(CHEMBL2089253)
Show SMILES CCOc1nc(Nc2ccccc2)cc(N)c1C#N
Show InChI InChI=1S/C14H14N4O/c1-2-19-14-11(9-15)12(16)8-13(18-14)17-10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H3,16,17,18)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 228n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50420401
PNG
(CHEMBL2089255 | US11208696, Example 31)
Show SMILES CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 231n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338588
PNG
(CHEMBL1683962 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C31H28ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-8,10,12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM15926
PNG
(Aminopyridine-Based Inhibitor 6e | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2ccccc2)cc(N)c1C#N
Show InChI InChI=1S/C16H16N4O2/c1-2-22-16-12(10-17)13(18)9-14(20-16)19-15(21)8-11-6-4-3-5-7-11/h3-7,9H,2,8H2,1H3,(H3,18,19,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338601
PNG
(5-(4-(benzylamino)but-1-ynyl)-N-(3-chloro-4-(3-flu...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCNCc1ccccc1
Show InChI InChI=1S/C29H26ClFN4O/c1-21-26(12-5-6-15-32-18-22-8-3-2-4-9-22)29(34-20-33-21)35-25-13-14-28(27(30)17-25)36-19-23-10-7-11-24(31)16-23/h2-4,7-11,13-14,16-17,20,32H,6,15,18-19H2,1H3,(H,33,34,35)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338592
PNG
(3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C\C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C27H29ClFN5O3/c1-19-23(6-8-26(35)30-9-10-34-11-13-36-14-12-34)27(32-18-31-19)33-22-5-7-25(24(28)16-22)37-17-20-3-2-4-21(29)15-20/h2-8,15-16,18H,9-14,17H2,1H3,(H,30,35)(H,31,32,33)/b8-6+
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 318n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM15912
PNG
(2-pyridinecarboxamide deriv. 8b | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccccc1
Show InChI InChI=1S/C16H16N4O2/c1-2-22-16-12(9-17)13(18)8-14(20-16)15(21)19-10-11-6-4-3-5-7-11/h3-8H,2,10H2,1H3,(H2,18,20)(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 350n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50072895
PNG
(CHEMBL3410068)
Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)nccn12
Show InChI InChI=1S/C22H25N5O2/c28-22(26-18-5-6-18)17-3-1-16(2-4-17)19-14-25-21-20(23-9-10-27(19)21)24-13-15-7-11-29-12-8-15/h1-4,9-10,14-15,18H,5-8,11-13H2,(H,23,24)(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting

J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433915
PNG
(CHEMBL2380574)
Show SMILES CCOc1ccc2[nH]nc(-c3ccc(NC(C)=O)cc3)c2c1
Show InChI InChI=1S/C17H17N3O2/c1-3-22-14-8-9-16-15(10-14)17(20-19-16)12-4-6-13(7-5-12)18-11(2)21/h4-10H,3H2,1-2H3,(H,18,21)(H,19,20)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 438n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338588
PNG
(CHEMBL1683962 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C31H28ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-8,10,12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50072835
PNG
(CHEMBL3410062)
Show SMILES CC(C)CNc1nccn2c(cnc12)-c1ccc(cc1)C(=O)NC(C)C
Show InChI InChI=1S/C20H25N5O/c1-13(2)11-22-18-19-23-12-17(25(19)10-9-21-18)15-5-7-16(8-6-15)20(26)24-14(3)4/h5-10,12-14H,11H2,1-4H3,(H,21,22)(H,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 460n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50072838
PNG
(CHEMBL3410065)
Show SMILES CC(C)Nc1nccn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1
Show InChI InChI=1S/C19H21N5O/c1-12(2)22-17-18-21-11-16(24(18)10-9-20-17)13-3-5-14(6-4-13)19(25)23-15-7-8-15/h3-6,9-12,15H,7-8H2,1-2H3,(H,20,22)(H,23,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Similars
Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM50433901
PNG
(CHEMBL2380573)
Show SMILES CCOc1ccc2[nH]nc(-c3ccccc3)c2c1
Show InChI InChI=1S/C15H14N2O/c1-2-18-12-8-9-14-13(10-12)15(17-16-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,16,17)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 498n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA

J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
40S ribosomal protein S27


(Homo sapiens (Human))		BDBM15912
PNG
(2-pyridinecarboxamide deriv. 8b | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccccc1
Show InChI InChI=1S/C16H16N4O2/c1-2-22-16-12(9-17)13(18)8-14(20-16)15(21)19-10-11-6-4-3-5-7-11/h3-8H,2,10H2,1H3,(H2,18,20)(H,19,21)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 529n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
40S ribosomal protein S27


(Homo sapiens (Human))		BDBM15913
PNG
(2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 568n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay

ACS Med Chem Lett 3: 560-564 (2012)


Article DOI: 10.1021/ml3000879
BindingDB Entry DOI: 10.7270/Q2RV0PZW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338614
PNG
(CHEMBL1683960 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C29H28ClFN4O2/c1-20-28(23-6-2-4-21(14-23)17-35-10-12-36-13-11-35)29(33-19-32-20)34-25-8-9-27(26(30)16-25)37-18-22-5-3-7-24(31)15-22/h2-9,14-16,19H,10-13,17-18H2,1H3,(H,32,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50338610
PNG
(CHEMBL1683956 | N-(3-chloro-4-(3-fluorobenzyloxy)p...)
Show SMILES CCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C
Show InChI InChI=1S/C20H19ClFN3O/c1-3-18-13(2)20(24-12-23-18)25-16-7-8-19(17(21)10-16)26-11-14-5-4-6-15(22)9-14/h4-10,12H,3,11H2,1-2H3,(H,23,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50360455
PNG
(CHEMBL1934621)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
Show InChI InChI=1S/C26H19ClFN3O/c1-18-23(12-10-19-6-3-2-4-7-19)26(30-17-29-18)31-22-11-13-25(24(27)15-22)32-16-20-8-5-9-21(28)14-20/h2-9,11,13-15,17H,16H2,1H3,(H,29,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50338612
PNG
(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6-me...)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=N\OCCN1CCOCC1
Show InChI InChI=1S/C25H27ClFN5O3/c1-18-22(15-30-35-12-9-32-7-10-33-11-8-32)25(29-17-28-18)31-21-5-6-24(23(26)14-21)34-16-19-3-2-4-20(27)13-19/h2-6,13-15,17H,7-12,16H2,1H3,(H,28,29,31)/b30-15+
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50360455
PNG
(CHEMBL1934621)
Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccccc1
Show InChI InChI=1S/C26H19ClFN3O/c1-18-23(12-10-19-6-3-2-4-7-19)26(30-17-29-18)31-22-11-13-25(24(27)15-22)32-16-20-8-5-9-21(28)14-20/h2-9,11,13-15,17H,16H2,1H3,(H,29,30,31)
PDB
MMDB

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 750n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 760n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of HER2 by homogeneous time-resolved fluorescence assay

Bioorg Med Chem Lett 21: 1601-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.119
BindingDB Entry DOI: 10.7270/Q2RX9CCN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 760n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Her-2 by time-resolved fluorescence assay

Bioorg Med Chem Lett 22: 456-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.103
BindingDB Entry DOI: 10.7270/Q2NV9JP4
More data for this
Ligand-Target Pair
<<  First   |  Previous   |  Displayed 101 to 150 (of 192 total )  |  Next  |  Last  >>
Jump to: