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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50045445   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50062937
PNG
(CHEMBL3397908)
Show SMILES CNC(=O)c1ccc2ccn(C3CCN(CCc4c(OC)ccc5C(=O)CC(C)(C)Oc45)CC3)c2c1
Show InChI InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
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0.0450n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]MPPF from 5HT1A receptor in Sprague-Dawley rat hippocampal membrane fraction incubated for 60 mins by scintillation counting meth...


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50062936
PNG
(CHEMBL3397907)
Show SMILES CN(C1CCOCC1)c1cc(nc2cc(nn12)-c1nc2ccccc2nc1C)N1CC[C@@H](F)C1
Show InChI InChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3/t17-/m1/s1/i2-1
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n/an/a 0.0600n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human PDE10A


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50062942
PNG
(CHEMBL3397911)
Show SMILES CN(CCCOc1cccc(Nc2ncc(C)c(n2)N(C)c2cccc(NC(=O)C=C)c2)c1)C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12
Show InChI InChI=1S/C50H72N10O9S/c1-5-43(61)54-37-14-8-16-39(32-37)60(4)48-36(2)34-53-49(58-48)55-38-15-9-17-40(33-38)69-27-13-24-59(3)46(64)21-10-20-45(63)52-23-12-26-67-29-31-68-30-28-66-25-11-22-51-44(62)19-7-6-18-42-47-41(35-70-42)56-50(65)57-47/h5,8-9,14-17,32-34,41-42,47H,1,6-7,10-13,18-31,35H2,2-4H3,(H,51,62)(H,52,63)(H,54,61)(H,53,55,58)(H2,56,57,65)/t41-,42-,47-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50062940
PNG
(CHEMBL3397910)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(n2)N(C)c2cccc(NC(=O)C=C)c2)cc1
Show InChI InChI=1S/C23H24FN5O3/c1-4-21(30)26-17-6-5-7-18(14-17)29(2)22-20(24)15-25-23(28-22)27-16-8-10-19(11-9-16)32-13-12-31-3/h4-11,14-15H,1,12-13H2,2-3H3,(H,26,30)(H,25,27,28)
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n/an/a<0.5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) using ATP and Y5 Sox15 substrate mix incubated for 30 mins by fluorescence based assay


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens)
BDBM50062938
PNG
(CHEMBL3397909 | N-[(3S)-1-Acryloyl-3-pyrrolidinyl]...)
Show SMILES C[C@H](NCc1cc(N[C@H]2CCN(C2)C(=O)C=C)nc(Nc2nc3cccnc3s2)c1)C(C)(C)C
Show InChI InChI=1S/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ITK


Bioorg Med Chem Lett 25: 998-1008 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.076
BindingDB Entry DOI: 10.7270/Q28S4RMQ
More data for this
Ligand-Target Pair