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Compile Data Set for Download or QSAR

Found 421 hits with Last Name = 'lamb' and Initial = 'ml'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433602
PNG
(CHEMBL2381980)
Show SMILES C[C@H](Oc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H20F2N8O2/c1-10-7-13(27-26-10)23-18-24-16(28-3-5-29-6-4-28)14(20)17(25-18)30-11(2)15-21-8-12(19)9-22-15/h7-9,11H,3-6H2,1-2H3,(H2,23,24,25,26,27)/t11-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203869
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42)
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0.900 -51.5 3.40n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203875
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(C)c12 |(.34,-2.6,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;-1.14,.17,)|
Show InChI InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43)
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1.20 -50.7 4.20n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203870
PNG
(7-(3-((3-Acetyl-4-boronophenoxy)methyl)-1,5-dimeth...)
Show SMILES CC(=O)c1cc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)ccc1B(O)O |(-13.02,-2.49,;-11.53,-2.88,;-12.16,-4.44,;-10.2,-2.11,;-8.87,-2.88,;-7.53,-2.11,;-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;.05,-1.8,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,)|
Show InChI InChI=1S/C36H34BN3O7/c1-21-33(31(39-40(21)3)20-47-24-16-17-30(37(44)45)29(19-24)22(2)41)28-13-7-12-26-27(35(36(42)43)38-34(26)28)14-8-18-46-32-15-6-10-23-9-4-5-11-25(23)32/h4-7,9-13,15-17,19,38,44-45H,8,14,18,20H2,1-3H3,(H,42,43)
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1.20 -50.7 4.70n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433601
PNG
(CHEMBL2381983)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F |r|
Show InChI InChI=1S/C19H21F3N8O/c1-10-7-14(29-28-10)25-19-26-17(15(22)18(27-19)30-3-5-31-6-4-30)24-11(2)16-13(21)8-12(20)9-23-16/h7-9,11H,3-6H2,1-2H3,(H3,24,25,26,27,28,29)/t11-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of JAK2 (unknown origin)


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203876
PNG
(Mcl-1 inhibitor 12)
Show SMILES CCc1nn(C)c(CC)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;-.02,-2.6,;.3,-4.24,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;2.76,-1.52,;3.16,-3.01,;1.82,-3.78,;1.82,-5.32,;3.16,-6.09,;4.49,-5.32,;4.49,-3.78,;-1.14,.17,)|
Show InChI InChI=1S/C36H42N4O4/c1-4-30-33(31(5-2)38(3)37-30)29-15-9-14-27-28(16-10-22-44-32-17-8-12-25-11-6-7-13-26(25)32)35(36(41)42)40(34(27)29)19-18-39-20-23-43-24-21-39/h6-9,11-15,17H,4-5,10,16,18-24H2,1-3H3,(H,41,42)
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1.60 -50.0 5.96n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1 |r|
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067004
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1
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10n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203871
PNG
(7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES Cc1c(c(COc2cccc(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C35H31N3O5/c1-22-32(30(37-38(22)2)21-43-25-12-5-9-23(19-25)20-39)29-15-7-14-27-28(34(35(40)41)36-33(27)29)16-8-18-42-31-17-6-11-24-10-3-4-13-26(24)31/h3-7,9-15,17,19-20,36H,8,16,18,21H2,1-2H3,(H,40,41)
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16 -44.3 59.5n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067004
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1
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17n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067007
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C21H29NO4/c1-4-21(2,3)18(23)19(24)22-14-8-13-17(22)20(25)26-15-9-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3/t17-/m0/s1
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42n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203873
PNG
(7-(3-((4-Boronophenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC1C(C(COc2ccc(cc2)B(O)O)NN1C)c1cccc2C(CCCOc3cccc4ccccc34)C(Nc12)C(O)=O
Show InChI InChI=1/C34H38BN3O6/c1-21-31(29(37-38(21)2)20-44-24-17-15-23(16-18-24)35(41)42)28-12-6-11-26-27(33(34(39)40)36-32(26)28)13-7-19-43-30-14-5-9-22-8-3-4-10-25(22)30/h3-6,8-12,14-18,21,27,29,31,33,36-37,41-42H,7,13,19-20H2,1-2H3,(H,39,40)
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44 -41.8 162n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067005
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H33NO4/c1-4-27(2,3)24(29)25(30)28-19-11-16-22(28)26(31)32-23(21-14-9-6-10-15-21)18-17-20-12-7-5-8-13-20/h5-10,12-15,22-23H,4,11,16-19H2,1-3H3/t22-,23+/m0/s1
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52n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203872
PNG
(7-(3-((3-Acetylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC(=O)c1cccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)c1 |(-12.87,-2.11,;-11.53,-2.88,;-12.01,-4.36,;-10.2,-2.11,;-10.2,-.57,;-8.87,.2,;-7.53,-.57,;-7.53,-2.11,;-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;.05,-1.8,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,;-8.87,-2.88,)|
Show InChI InChI=1S/C36H33N3O5/c1-22-33(31(38-39(22)3)21-44-26-13-6-12-25(20-26)23(2)40)30-16-8-15-28-29(35(36(41)42)37-34(28)30)17-9-19-43-32-18-7-11-24-10-4-5-14-27(24)32/h4-8,10-16,18,20,37H,9,17,19,21H2,1-3H3,(H,41,42)
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64 -40.9 237n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(Homo sapiens (Human))
BDBM203874
PNG
(Mcl-1 inhibitor 10)
Show SMILES Cc1c(c(COc2ccccc2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-10.2,-2.11,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C34H31N3O4/c1-22-31(29(36-37(22)2)21-41-24-13-4-3-5-14-24)28-17-9-16-26-27(33(34(38)39)35-32(26)28)18-10-20-40-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35H,10,18,20-21H2,1-2H3,(H,38,39)
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104 -39.7 383n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....


Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067003
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cccnc1
Show InChI InChI=1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3/t17-/m0/s1
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165n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067003
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cccnc1
Show InChI InChI=1S/C21H30N2O4/c1-4-21(2,3)18(24)19(25)23-13-6-5-11-17(23)20(26)27-14-8-10-16-9-7-12-22-15-16/h7,9,12,15,17H,4-6,8,10-11,13-14H2,1-3H3/t17-/m0/s1
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165n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067006
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
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250n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50067006
PNG
((S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
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250n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against rotamase


J Med Chem 41: 3928-39 (1998)


Article DOI: 10.1021/jm980062o
BindingDB Entry DOI: 10.7270/Q2SB44W1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50003355
PNG
(5-(4-Hexylsulfanyl-[1,2,5]thiadiazol-3-yl)-1-methy...)
Show SMILES CCCCCCSc1nsnc1C1=CCCN(C)C1 |t:13|
Show InChI InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
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n/an/a 0.00100n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50003363
PNG
(1-Methyl-5-(4-pentylsulfanyl-[1,2,5]thiadiazol-3-y...)
Show SMILES CCCCCSc1nsnc1C1=CCCN(C)C1 |t:12|
Show InChI InChI=1S/C13H21N3S2/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
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n/an/a 0.00200n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50003366
PNG
(1-Methyl-5-(4-pentyloxy-[1,2,5]thiadiazol-3-yl)-1,...)
Show SMILES CCCCCOc1nsnc1C1=CCCN(C)C1 |t:12|
Show InChI InChI=1S/C13H21N3OS/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
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n/an/a 0.00400n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50003359
PNG
(5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2...)
Show SMILES CCCCCCOc1nsnc1C1=CCCN(C)C1 |t:13|
Show InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
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n/an/a 0.00800n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12407
PNG
(3-chloro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)pro...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
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n/an/a<0.100n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
BindingDB Entry DOI: 10.7270/Q2QZ29KW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM12408
PNG
(3-chloro-4-fluoro-N-[5-({6-methoxy-7-[3-(morpholin...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H27ClFN7O4/c1-38-23-12-19-22(13-24(23)40-8-2-5-36-6-9-39-10-7-36)32-16-33-25(19)34-18-14-30-27(31-15-18)35-26(37)17-3-4-21(29)20(28)11-17/h3-4,11-16H,2,5-10H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
BindingDB Entry DOI: 10.7270/Q2QZ29KW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50192283
PNG
((S)-N-(5-(7-(2-hydroxy-3-(piperidin-1-yl)propoxy)-...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN1CCCCC1
Show InChI InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
BindingDB Entry DOI: 10.7270/Q2QZ29KW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50192281
PNG
(3-chloro-N-(5-(6-methoxy-7-(3-(piperidin-1-yl)prop...)
Show SMILES COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C28H30ClN7O3/c1-38-24-14-22-23(15-25(24)39-12-6-11-36-9-3-2-4-10-36)32-18-33-26(22)34-21-16-30-28(31-17-21)35-27(37)19-7-5-8-20(29)13-19/h5,7-8,13-18H,2-4,6,9-12H2,1H3,(H,32,33,34)(H,30,31,35,37)
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 49: 4805-8 (2006)


Article DOI: 10.1021/jm060522a
BindingDB Entry DOI: 10.7270/Q2QZ29KW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343726
PNG
((S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50392791
PNG
(CHEMBL2151321 | US8486966, 1)
Show SMILES CC(C)Oc1cc(n[nH]1)-n1cnc2ccc(N[C@@H](C)c3ccc(F)cn3)nc12 |r|
Show InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Abl


ACS Med Chem Lett 3: 705-709 (2012)


Article DOI: 10.1021/ml300074j
BindingDB Entry DOI: 10.7270/Q2GH9K2G
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50392791
PNG
(CHEMBL2151321 | US8486966, 1)
Show SMILES CC(C)Oc1cc(n[nH]1)-n1cnc2ccc(N[C@@H](C)c3ccc(F)cn3)nc12 |r|
Show InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TrkA


ACS Med Chem Lett 3: 705-709 (2012)


Article DOI: 10.1021/ml300074j
BindingDB Entry DOI: 10.7270/Q2GH9K2G
More data for this
Ligand-Target Pair
Muscarinic receptor M1 and M2


(RAT)
BDBM50003351
PNG
(3-(4-butoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,5,...)
Show SMILES CCCCOc1nsnc1C1=CCCN(C)C1 |t:11|
Show InChI InChI=1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Muscarinic receptor M1 and M2


(RAT)
BDBM50003369
PNG
(1-Methyl-5-(4-propoxy-[1,2,5]thiadiazol-3-yl)-1,2,...)
Show SMILES CCCOc1nsnc1C1=CCCN(C)C1 |t:10|
Show InChI InChI=1S/C11H17N3OS/c1-3-7-15-11-10(12-16-13-11)9-5-4-6-14(2)8-9/h5H,3-4,6-8H2,1-2H3
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n/an/a 1.60n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against rat hippocampus Muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) as radioligand


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM50003366
PNG
(1-Methyl-5-(4-pentyloxy-[1,2,5]thiadiazol-3-yl)-1,...)
Show SMILES CCCCCOc1nsnc1C1=CCCN(C)C1 |t:12|
Show InChI InChI=1S/C13H21N3OS/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
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n/an/a 2n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50392791
PNG
(CHEMBL2151321 | US8486966, 1)
Show SMILES CC(C)Oc1cc(n[nH]1)-n1cnc2ccc(N[C@@H](C)c3ccc(F)cn3)nc12 |r|
Show InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Flt3


ACS Med Chem Lett 3: 705-709 (2012)


Article DOI: 10.1021/ml300074j
BindingDB Entry DOI: 10.7270/Q2GH9K2G
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50392791
PNG
(CHEMBL2151321 | US8486966, 1)
Show SMILES CC(C)Oc1cc(n[nH]1)-n1cnc2ccc(N[C@@H](C)c3ccc(F)cn3)nc12 |r|
Show InChI InChI=1S/C19H20FN7O/c1-11(2)28-18-8-17(25-26-18)27-10-22-15-6-7-16(24-19(15)27)23-12(3)14-5-4-13(20)9-21-14/h4-12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Fgr


ACS Med Chem Lett 3: 705-709 (2012)


Article DOI: 10.1021/ml300074j
BindingDB Entry DOI: 10.7270/Q2GH9K2G
More data for this
Ligand-Target Pair
Muscarinic receptor M1 and M2


(RAT)
BDBM50003363
PNG
(1-Methyl-5-(4-pentylsulfanyl-[1,2,5]thiadiazol-3-y...)
Show SMILES CCCCCSc1nsnc1C1=CCCN(C)C1 |t:12|
Show InChI InChI=1S/C13H21N3S2/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303051
PNG
((S)-5-(5-cyclopropyl-1H-pyrazol-3-ylamino)-3-(1-(5...)
Show SMILES C[C@H](Nc1nc(Nc2cc(n[nH]2)C2CC2)cnc1C#N)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C18H17FN8/c1-10(13-5-4-12(19)8-21-13)23-18-15(7-20)22-9-17(25-18)24-16-6-14(26-27-16)11-2-3-11/h4-6,8-11H,2-3H2,1H3,(H3,23,24,25,26,27)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303052
PNG
((S)-N6-(1-(5-fluoropyridin-2-yl)ethyl)-3-methyl-N2...)
Show SMILES C[C@H](Nc1cnc(C)c(Nc2cc(C)n[nH]2)n1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C16H18FN7/c1-9-6-14(24-23-9)21-16-11(3)18-8-15(22-16)20-10(2)13-5-4-12(17)7-19-13/h4-8,10H,1-3H3,(H3,20,21,22,23,24)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303053
PNG
((S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-N6-(5-methy...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C15H16FN7/c1-9-5-13(23-22-9)20-15-8-17-7-14(21-15)19-10(2)12-4-3-11(16)6-18-12/h3-8,10H,1-2H3,(H3,19,20,21,22,23)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303054
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N6-(5-met...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C14H15FN8/c1-8-3-11(23-22-8)20-13-7-16-6-12(21-13)19-9(2)14-17-4-10(15)5-18-14/h3-7,9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using 2 mM ATP as a substrate


Bioorg Med Chem Lett 19: 6524-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.054
BindingDB Entry DOI: 10.7270/Q2CV4HT4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50303054
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N6-(5-met...)
Show SMILES C[C@H](Nc1cncc(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C14H15FN8/c1-8-3-11(23-22-8)20-13-7-16-6-12(21-13)19-9(2)14-17-4-10(15)5-18-14/h3-7,9H,1-2H3,(H3,19,20,21,22,23)/t9-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP


Bioorg Med Chem Lett 20: 1669-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.091
BindingDB Entry DOI: 10.7270/Q2PV6KG1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50313159
PNG
((S)-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-met...)
Show SMILES C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N1CCOCC1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C18H21FN8OS/c1-11-8-22-18(29-11)25-14-7-15(27-3-5-28-6-4-27)26-17(24-14)23-12(2)16-20-9-13(19)10-21-16/h7-10,12H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t12-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP


Bioorg Med Chem Lett 20: 1669-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.091
BindingDB Entry DOI: 10.7270/Q2PV6KG1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50343723
PNG
((S)-6-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluor...)
Show SMILES C[C@H](Nc1nc(Nc2cc(n[nH]2)C2CC2)c(F)cc1C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H18F2N6/c1-11(12-4-6-15(21)7-5-12)24-19-14(10-23)8-16(22)20(26-19)25-18-9-17(27-28-18)13-2-3-13/h4-9,11,13H,2-3H2,1H3,(H3,24,25,26,27,28)/t11-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of JAK2 after 60 min


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50343726
PNG
((S)-5-fluoro-2-(1-(5-fluoropyridin-2-yl)ethylamino...)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)c(F)cc1C#N)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C17H15F2N7/c1-9-5-15(26-25-9)23-17-13(19)6-11(7-20)16(24-17)22-10(2)14-4-3-12(18)8-21-14/h3-6,8,10H,1-2H3,(H3,22,23,24,25,26)/t10-/m0/s1
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of human TRKA


Bioorg Med Chem Lett 21: 2958-61 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.053
BindingDB Entry DOI: 10.7270/Q2PN95ZD
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50335201
PNG
(5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]...)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)n[nH]2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Inhibition of TrkA


J Med Chem 54: 262-76 (2011)


Article DOI: 10.1021/jm1011319
BindingDB Entry DOI: 10.7270/Q2M32WRM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335202
PNG
(5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]...)
Show SMILES COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1 |r|
Show InChI InChI=1S/C14H14ClFN8O/c1-7(12-17-4-8(16)5-18-12)20-14-19-6-9(15)13(22-14)21-10-3-11(25-2)24-23-10/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using Km ATP concentration


J Med Chem 54: 262-76 (2011)


Article DOI: 10.1021/jm1011319
BindingDB Entry DOI: 10.7270/Q2M32WRM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50335203
PNG
(CHEMBL1650698 | N4-(5-Cyclopropyl-1H-pyrazol-3-yl)...)
Show SMILES C[C@H](Nc1ncc(F)c(Nc2cc(n[nH]2)C2CC2)n1)c1ncc(F)cn1 |r|
Show InChI InChI=1S/C16H16F2N8/c1-8(14-19-5-10(17)6-20-14)22-16-21-7-11(18)15(24-16)23-13-4-12(25-26-13)9-2-3-9/h4-9H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t8-/m0/s1
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AstraZeneca R&D

Curated by ChEMBL


Assay Description
Inhibition of JAK2 using Km ATP concentration


J Med Chem 54: 262-76 (2011)


Article DOI: 10.1021/jm1011319
BindingDB Entry DOI: 10.7270/Q2M32WRM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50003351
PNG
(3-(4-butoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,5,...)
Show SMILES CCCCOc1nsnc1C1=CCCN(C)C1 |t:11|
Show InChI InChI=1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens


J Med Chem 35: 4011-9 (1992)


BindingDB Entry DOI: 10.7270/Q2KW5F1K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433604
PNG
(CHEMBL2381986)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCS(=O)(=O)CC2)c1F)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H22F2N8O2S/c1-11-9-15(28-27-11)24-19-25-17(23-12(2)14-4-3-13(20)10-22-14)16(21)18(26-19)29-5-7-32(30,31)8-6-29/h3-4,9-10,12H,5-8H2,1-2H3,(H3,23,24,25,26,27,28)/t12-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50433605
PNG
(CHEMBL2381975)
Show SMILES C[C@H](Nc1nc(Nc2cc(C)n[nH]2)nc(N2CCN(CC2)S(C)(=O)=O)c1F)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins


Bioorg Med Chem Lett 23: 3105-10 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.111
BindingDB Entry DOI: 10.7270/Q23T9JMX
More data for this
Ligand-Target Pair
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