BindingDB logo
myBDB logout

19 similar compounds to monomer 50022933

Compile data set for download or QSAR
Wt: 412.4
BDBM50022893
Wt: 406.5
BDBM50022927
Wt: 365.4
BDBM50022928
Wt: 347.4
BDBM50022931
Wt: 420.5
BDBM50022932
Wt: 351.4
BDBM50019896
Wt: 434.5
BDBM50022934
Wt: 420.5
BDBM50022935
Wt: 335.4
BDBM50022936
Wt: 365.4
BDBM50022937
Wt: 346.3
BDBM50022939
Wt: 432.5
BDBM50022940
Wt: 333.3
BDBM50022941
Wt: 347.4
BDBM50022976
Wt: 404.4
BDBM50019899
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 56 hits for monomerid = 50022893,50022927,50022928,50022931,50022932,50019896,50022934,50022935,50022936,50022937,50022939,50022940,50022941,50022976,50019899   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022934
PNG
(CHEMBL3298375)
Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.30n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.40n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022976
PNG
(CHEMBL3298291)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CC3)CCc12
Show InChI InChI=1S/C20H21N5O/c26-19(18-16-6-7-20(8-9-20)10-17(16)23-24-18)22-15-11-21-25(13-15)12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022935
PNG
(CHEMBL3298372)
Show SMILES CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
15n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
19n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O/c1-13-7-8-16-17(9-13)22-23-18(16)19(25)21-15-10-20-24(12-15)11-14-5-3-2-4-6-14/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022939
PNG
(CHEMBL3298285)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCCCc12
Show InChI InChI=1S/C19H18N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h3-5,8,10,12H,1-2,6-7,11H2,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
31n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
37n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
54n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O/c1-13-7-8-16-17(9-13)22-23-18(16)19(25)21-15-10-20-24(12-15)11-14-5-3-2-4-6-14/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
83n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022935
PNG
(CHEMBL3298372)
Show SMILES CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
170n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022976
PNG
(CHEMBL3298291)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CC3)CCc12
Show InChI InChI=1S/C20H21N5O/c26-19(18-16-6-7-20(8-9-20)10-17(16)23-24-18)22-15-11-21-25(13-15)12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,26)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022928
PNG
(CHEMBL3298292)
Show SMILES COC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(27-2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
210n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
210n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022928
PNG
(CHEMBL3298292)
Show SMILES COC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(27-2)9-8-16-17(10-20)23-24-18(16)19(26)22-15-11-21-25(13-15)12-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
280n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
340n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

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



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022934
PNG
(CHEMBL3298375)
Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
500n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O/c1-13-7-8-16-17(9-13)22-23-18(16)19(25)21-15-10-20-24(12-15)11-14-5-3-2-4-6-14/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,25)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
520n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022939
PNG
(CHEMBL3298285)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCCCc12
Show InChI InChI=1S/C19H18N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h3-5,8,10,12H,1-2,6-7,11H2,(H,22,26)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
780n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50019896
PNG
(CHEMBL3287195)
Show SMILES CC1(O)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O2/c1-19(26)8-7-15-16(9-19)22-23-17(15)18(25)21-14-10-20-24(12-14)11-13-5-3-2-4-6-13/h2-6,10,12,26H,7-9,11H2,1H3,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
860n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis


ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
870n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022936
PNG
(CHEMBL3298287)
Show SMILES CC1CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C19H21N5O/c1-13-7-8-16-17(9-13)22-23-18(16)19(25)21-15-10-20-24(12-15)11-14-5-3-2-4-6-14/h2-6,10,12-13H,7-9,11H2,1H3,(H,21,25)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50022931
PNG
(CHEMBL3298369)
Show SMILES CC12CC1Cc1c(C2)[nH]nc1C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H21N5O/c1-20-8-14(20)7-16-17(9-20)23-24-18(16)19(26)22-15-10-21-25(12-15)11-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,22,26)(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50022937
PNG
(CHEMBL3298293)
Show SMILES CC1(CO)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1/C20H23N5O2/c1-20(13-26)8-7-16-17(9-20)23-24-18(16)19(27)22-15-10-21-25(12-15)11-14-5-3-2-4-6-14/h2-6,10,12,26H,7-9,11,13H2,1H3,(H,22,27)(H,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged full length AURKA using kemptide peptide as substrate after 60 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50019899
PNG
(CHEMBL3287198)
Show SMILES CN1CCC2(CCc3c(C2)[nH]nc3C(=O)Nc2cnn(Cc3ccccc3)c2)C1=O
Show InChI InChI=1/C22H24N6O2/c1-27-10-9-22(21(27)30)8-7-17-18(11-22)25-26-19(17)20(29)24-16-12-23-28(14-16)13-15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3,(H,24,29)(H,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) using Acetyl-EFPIYDFLPAKKK-NH2 peptide as substrate after 1 hr by LC-MS analysis


ACS Med Chem Lett 5: 456-7 (2014)


Article DOI: 10.1021/ml5000838
BindingDB Entry DOI: 10.7270/Q2W95BRP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022934
PNG
(CHEMBL3298375)
Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022941
PNG
(CHEMBL3298368)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3CC3Cc12
Show InChI InChI=1/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022893
PNG
(CHEMBL3298286)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2CCC(Cc12)c1cn[nH]c1
Show InChI InChI=1/C22H20N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-7-16(17-9-24-25-10-17)4-5-20(19)28-29-21/h1-3,6,9-11,13,16H,4-5,7,12H2,(H,24,25)(H,27,31)(H,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022976
PNG
(CHEMBL3298291)
Show SMILES O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2CC3(CC3)CCc12
Show InChI InChI=1S/C20H21N5O/c26-19(18-16-6-7-20(8-9-20)10-17(16)23-24-18)22-15-11-21-25(13-15)12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2,(H,22,26)(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 950n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1
Show InChI InChI=1/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1
Show InChI InChI=1/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 56 total )  |  Next  |  Last  >>