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Compile Data Set for Download or QSAR

Found 2417 hits with Last Name = 'ren' and Initial = 'z'   
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
Cathepsin K


(Homo sapiens (Human))		BDBM50517806
PNG
(CHEMBL4541720)
Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28)
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 1.10n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50517805
PNG
(CHEMBL4454648)
Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28)
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 7.20n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human cathepsin K expressed in Escherichia coli

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343634
PNG
(4-((E)-4-((S)-1-((1R,2S,5S)-2-((S)-5-amino-1-(benz...)
Show SMILES CCCC[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H44N5O9P/c1-3-4-10-28(37-30(41)17-21(2)23-11-13-25(14-12-23)48-49(45,46)47)34(44)39-20-24-18-26(24)31(39)33(43)38-27(15-16-29(35)40)32(42)36-19-22-8-6-5-7-9-22/h5-9,11-14,17,24,26-28,31H,3-4,10,15-16,18-20H2,1-2H3,(H2,35,40)(H,36,42)(H,37,41)(H,38,43)(H2,45,46,47)/b21-17+/t24-,26-,27+,28+,31+/m1/s1
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 33n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343641
PNG
(CHEMBL1774964 | cis-4-((E)-4-((S)-4-methyl-1-oxo-1...)
Show SMILES CC(C)C[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCNC(N)=O |r,w:8.7|
Show InChI InChI=1S/C25H36N5O8P/c1-14(2)10-20(29-21(31)11-15(3)16-4-6-18(7-5-16)38-39(35,36)37)24(33)30-13-17-12-19(17)22(30)23(32)27-8-9-28-25(26)34/h4-7,11,14,17,19-20,22H,8-10,12-13H2,1-3H3,(H,27,32)(H,29,31)(H3,26,28,34)(H2,35,36,37)/t17-,19-,20+,22+/m1/s1
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 39n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343632
PNG
(4-((E)-4-((S)-1-((1R,2S,5S)-2-((S)-5-amino-1-(benz...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H44N5O9P/c1-20(2)15-28(37-30(41)16-21(3)23-9-11-25(12-10-23)48-49(45,46)47)34(44)39-19-24-17-26(24)31(39)33(43)38-27(13-14-29(35)40)32(42)36-18-22-7-5-4-6-8-22/h4-12,16,20,24,26-28,31H,13-15,17-19H2,1-3H3,(H2,35,40)(H,36,42)(H,37,41)(H,38,43)(H2,45,46,47)/b21-16+/t24-,26-,27+,28+,31+/m1/s1
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 43n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50462868
PNG
(CHEMBL4251246)
Show SMILES ONC(=O)CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C9H10ClNO3/c10-7-1-3-8(4-2-7)14-6-5-9(12)11-13/h1-4,13H,5-6H2,(H,11,12)
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 43n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Helicobacter pylori ATCC 43504 urease assessed as enzyme-inhibitor complex using urea as substrate preincubated for 1.5 hrs

Bioorg Med Chem 26: 4145-4152 (2018)


Article DOI: 10.1016/j.bmc.2018.07.003
BindingDB Entry DOI: 10.7270/Q2N87DFQ
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343644
PNG
(CHEMBL1774967 | cis-4-((E)-4-oxo-4-((S)-1-oxo-1-((...)
Show SMILES CCCC[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCNC(N)=O |r,w:8.7|
Show InChI InChI=1S/C25H36N5O8P/c1-3-4-5-20(29-21(31)12-15(2)16-6-8-18(9-7-16)38-39(35,36)37)24(33)30-14-17-13-19(17)22(30)23(32)27-10-11-28-25(26)34/h6-9,12,17,19-20,22H,3-5,10-11,13-14H2,1-2H3,(H,27,32)(H,29,31)(H3,26,28,34)(H2,35,36,37)/t17-,19-,20+,22+/m1/s1
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 46n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343633
PNG
(4-((E)-3-((S)-1-((1R,2S,5S)-2-((S)-5-amino-1-(benz...)
Show SMILES CCCC[C@H](NC(=O)\C=C\c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H42N5O9P/c1-2-3-9-27(36-29(40)17-12-21-10-13-24(14-11-21)47-48(44,45)46)33(43)38-20-23-18-25(23)30(38)32(42)37-26(15-16-28(34)39)31(41)35-19-22-7-5-4-6-8-22/h4-8,10-14,17,23,25-27,30H,2-3,9,15-16,18-20H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)(H2,44,45,46)/b17-12+/t23-,25-,26+,27+,30+/m1/s1
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 48n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50462868
PNG
(CHEMBL4251246)
Show SMILES ONC(=O)CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C9H10ClNO3/c10-7-1-3-8(4-2-7)14-6-5-9(12)11-13/h1-4,13H,5-6H2,(H,11,12)
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 54n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Helicobacter pylori ATCC 43504 urease assessed as enzyme-substrate-inhibitor complex using urea as substrate preincubated fo...

Bioorg Med Chem 26: 4145-4152 (2018)


Article DOI: 10.1016/j.bmc.2018.07.003
BindingDB Entry DOI: 10.7270/Q2N87DFQ
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343635
PNG
(4-((E)-4-((3S,6S)-6-((S)-5-amino-1-(benzylamino)-1...)
Show SMILES C\C(=C/C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1)c1ccc(OP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C35H38N5O9P/c1-21(23-10-13-26(14-11-23)49-50(46,47)48)18-31(42)38-28-15-12-24-8-5-9-25-19-29(40(32(24)25)35(28)45)34(44)39-27(16-17-30(36)41)33(43)37-20-22-6-3-2-4-7-22/h2-11,13-14,18,27-29H,12,15-17,19-20H2,1H3,(H2,36,41)(H,37,43)(H,38,42)(H,39,44)(H2,46,47,48)/b21-18+/t27-,28-,29-/m0/s1
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 57n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449762
PNG
(CHEMBL4172924)
Show SMILES ONC(=O)CCNc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H10Cl2N2O2/c10-6-1-2-8(7(11)5-6)12-4-3-9(14)13-15/h1-2,5,12,15H,3-4H2,(H,13,14)
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 60.2n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as enzyme-substrate-inhibitor complex constant preincubate...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343631
PNG
(4-((E)-4-((S)-1-((S)-2-((S)-5-amino-1-(benzylamino...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C33H44N5O9P/c1-21(2)18-27(36-30(40)19-22(3)24-11-13-25(14-12-24)47-48(44,45)46)33(43)38-17-7-10-28(38)32(42)37-26(15-16-29(34)39)31(41)35-20-23-8-5-4-6-9-23/h4-6,8-9,11-14,19,21,26-28H,7,10,15-18,20H2,1-3H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)(H2,44,45,46)/b22-19+/t26-,27-,28-/m0/s1
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 66n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343642
PNG
(CHEMBL1774965 | cis-4-((E)-4-((S)-1-((1R,2S,5S)-2-...)
Show SMILES CCCC[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O |r|
Show InChI InChI=1S/C27H39N4O8P/c1-4-5-6-22(30-24(33)13-16(2)18-8-10-20(11-9-18)39-40(36,37)38)27(35)31-15-19-14-21(19)25(31)26(34)29-17(3)7-12-23(28)32/h8-11,13,17,19,21-22,25H,4-7,12,14-15H2,1-3H3,(H2,28,32)(H,29,34)(H,30,33)(H2,36,37,38)/b16-13+/t17-,19-,21-,22+,25+/m1/s1
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 66n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343639
PNG
(CHEMBL1774962 | cis-4-((E)-4-((S)-1-((1R,2S,5S)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O |r|
Show InChI InChI=1S/C27H39N4O8P/c1-15(2)11-22(30-24(33)12-16(3)18-6-8-20(9-7-18)39-40(36,37)38)27(35)31-14-19-13-21(19)25(31)26(34)29-17(4)5-10-23(28)32/h6-9,12,15,17,19,21-22,25H,5,10-11,13-14H2,1-4H3,(H2,28,32)(H,29,34)(H,30,33)(H2,36,37,38)/b16-12+/t17-,19-,21-,22+,25+/m1/s1
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 83n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343638
PNG
(4-((E)-4-((S)-4-methyl-1-oxo-1-((S)-2-(2-ureidoeth...)
Show SMILES CC(C)C[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCNC(N)=O |r,w:8.7|
Show InChI InChI=1S/C24H36N5O8P/c1-15(2)13-19(23(32)29-12-4-5-20(29)22(31)26-10-11-27-24(25)33)28-21(30)14-16(3)17-6-8-18(9-7-17)37-38(34,35)36/h6-9,14-15,19-20H,4-5,10-13H2,1-3H3,(H,26,31)(H,28,30)(H3,25,27,33)(H2,34,35,36)/t19-,20-/m0/s1
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 94n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343645
PNG
(4-((E)-4-((3S,6S)-6-((R)-5-amino-5-oxopentan-2-ylc...)
Show SMILES C[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3CC[C@H](NC(=O)\C=C(/C)c4ccc(OP(O)(O)=O)cc4)C(=O)N1c23 |r|
Show InChI InChI=1S/C28H33N4O8P/c1-16(18-7-10-21(11-8-18)40-41(37,38)39)14-25(34)31-22-12-9-19-4-3-5-20-15-23(32(26(19)20)28(22)36)27(35)30-17(2)6-13-24(29)33/h3-5,7-8,10-11,14,17,22-23H,6,9,12-13,15H2,1-2H3,(H2,29,33)(H,30,35)(H,31,34)(H2,37,38,39)/b16-14+/t17-,22+,23+/m1/s1
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 105n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343643
PNG
(CHEMBL1774966 | cis-2-((1R,2S,5S)-3-((S)-2-((E)-3-...)
Show SMILES CCCC[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O |r,w:8.7|
Show InChI InChI=1S/C25H35N4O9P/c1-3-4-5-20(28-21(30)12-15(2)16-6-8-18(9-7-16)38-39(34,35)36)24(32)29-14-17-13-19(17)22(29)23(31)27-10-11-37-25(26)33/h6-9,12,17,19-20,22H,3-5,10-11,13-14H2,1-2H3,(H2,26,33)(H,27,31)(H,28,30)(H2,34,35,36)/t17-,19-,20+,22+/m1/s1
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 114n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343636
PNG
(4-((E)-4-((S)-1-((S)-2-((R)-5-amino-5-oxopentan-2-...)
Show SMILES CC(C)C[C@H](NC(=O)\C=C(/C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CCC(N)=O |r|
Show InChI InChI=1S/C26H39N4O8P/c1-16(2)14-21(26(34)30-13-5-6-22(30)25(33)28-18(4)7-12-23(27)31)29-24(32)15-17(3)19-8-10-20(11-9-19)38-39(35,36)37/h8-11,15-16,18,21-22H,5-7,12-14H2,1-4H3,(H2,27,31)(H,28,33)(H,29,32)(H2,35,36,37)/b17-15+/t18-,21+,22+/m1/s1
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 144n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449754
PNG
(CHEMBL4167553)
Show SMILES ONC(=O)CCNc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C9H10Cl2N2O2/c10-6-3-7(11)5-8(4-6)12-2-1-9(14)13-15/h3-5,12,15H,1-2H2,(H,13,14)
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 152n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as enzyme-substrate-inhibitor complex constant preincubate...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343646
PNG
(2-((3S,6S)-4-oxo-3-((E)-3-(4-(phosphonooxy)phenyl)...)
Show SMILES CC(=CC(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCCOC(N)=O)c1ccc(OP(O)(O)=O)cc1 |r,w:2.2|
Show InChI InChI=1S/C26H29N4O9P/c1-15(16-5-8-19(9-6-16)39-40(35,36)37)13-22(31)29-20-10-7-17-3-2-4-18-14-21(30(23(17)18)25(20)33)24(32)28-11-12-38-26(27)34/h2-6,8-9,13,20-21H,7,10-12,14H2,1H3,(H2,27,34)(H,28,32)(H,29,31)(H2,35,36,37)/t20-,21-/m0/s1
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 188n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343640
PNG
(CHEMBL1774963 | cis-2-((1R,2S,5S)-3-((S)-4-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O |r,w:8.7|
Show InChI InChI=1S/C25H35N4O9P/c1-14(2)10-20(28-21(30)11-15(3)16-4-6-18(7-5-16)38-39(34,35)36)24(32)29-13-17-12-19(17)22(29)23(31)27-8-9-37-25(26)33/h4-7,11,14,17,19-20,22H,8-10,12-13H2,1-3H3,(H2,26,33)(H,27,31)(H,28,30)(H2,34,35,36)/t17-,19-,20+,22+/m1/s1
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 193n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50517806
PNG
(CHEMBL4541720)
Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28)
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 195n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343637
PNG
(2-((S)-1-((S)-4-methyl-2-((E)-3-(4-(phosphonooxy)p...)
Show SMILES CC(C)C[C@H](NC(=O)C=C(C)c1ccc(OP(O)(O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOC(N)=O |r,w:8.7|
Show InChI InChI=1S/C24H35N4O9P/c1-15(2)13-19(23(31)28-11-4-5-20(28)22(30)26-10-12-36-24(25)32)27-21(29)14-16(3)17-6-8-18(9-7-17)37-38(33,34)35/h6-9,14-15,19-20H,4-5,10-13H2,1-3H3,(H2,25,32)(H,26,30)(H,27,29)(H2,33,34,35)/t19-,20-/m0/s1
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 203n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50517806
PNG
(CHEMBL4541720)
Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28)
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 239n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin S expressed in Escherichia coli

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449763
PNG
(CHEMBL4176964)
Show SMILES ONC(=O)CNc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C8H8Cl2N2O2/c9-5-1-6(10)3-7(2-5)11-4-8(13)12-14/h1-3,11,14H,4H2,(H,12,13)
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 314n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as enzyme-substrate-inhibitor complex constant preincubate...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))		BDBM50343647
PNG
(4-((E)-4-oxo-4-((3S,6S)-4-oxo-6-(2-ureidoethylcarb...)
Show SMILES CC(=CC(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCCNC(N)=O)c1ccc(OP(O)(O)=O)cc1 |r,w:2.2|
Show InChI InChI=1S/C26H30N5O8P/c1-15(16-5-8-19(9-6-16)39-40(36,37)38)13-22(32)30-20-10-7-17-3-2-4-18-14-21(31(23(17)18)25(20)34)24(33)28-11-12-29-26(27)35/h2-6,8-9,13,20-21H,7,10-12,14H2,1H3,(H,28,33)(H,30,32)(H3,27,29,35)(H2,36,37,38)/t20-,21-/m0/s1
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 386n/an/an/an/an/an/an/an/a



University of Texas M. D. Anderson Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay

J Med Chem 54: 3549-63 (2011)


Article DOI: 10.1021/jm2000882
BindingDB Entry DOI: 10.7270/Q2G44QMM
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50517805
PNG
(CHEMBL4454648)
Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28)
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 406n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449762
PNG
(CHEMBL4172924)
Show SMILES ONC(=O)CCNc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H10Cl2N2O2/c10-6-1-2-8(7(11)5-6)12-4-3-9(14)13-15/h1-2,5,12,15H,3-4H2,(H,13,14)
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 441n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production preincubated for 1.5 hr...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50517805
PNG
(CHEMBL4454648)
Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28)
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 735n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin S expressed in Escherichia coli

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50517806
PNG
(CHEMBL4541720)
Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)14-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-17(7-9-19)18-10-12-20(13-11-18)32(5,30)31/h6-13,16,21H,14H2,1-5H3,(H,25,28)
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 909n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449754
PNG
(CHEMBL4167553)
Show SMILES ONC(=O)CCNc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C9H10Cl2N2O2/c10-6-3-7(11)5-8(4-6)12-2-1-9(14)13-15/h3-5,12,15H,1-2H2,(H,13,14)
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 1.56E+3n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production preincubated for 1.5 hr...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)		BDBM50449763
PNG
(CHEMBL4176964)
Show SMILES ONC(=O)CNc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C8H8Cl2N2O2/c9-5-1-6(10)3-7(2-5)11-4-8(13)12-14/h1-3,11,14H,4H2,(H,12,13)
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 1.65E+3n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed type non-competitive inhibition of urease in Helicobacter pylori ATCC 43504 assessed as reduction in ammonia production preincubated for 1.5 hr...

Eur J Med Chem 156: 126-136 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.065
BindingDB Entry DOI: 10.7270/Q2N87DBC
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50517805
PNG
(CHEMBL4454648)
Show SMILES CC(C)CC(NC(=O)c1cccc(c1)-c1ccc(cc1)S(C)(=O)=O)C(=O)N(C)N(C)C#N
Show InChI InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28)
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 3.35E+3n/an/an/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B

Bioorg Med Chem 27: 1034-1042 (2019)


Article DOI: 10.1016/j.bmc.2019.02.003
BindingDB Entry DOI: 10.7270/Q2M048TS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352620
PNG
(CHEMBL1822151)
Show SMILES Brc1csc(NC(=O)Cn2c3ccc(cc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-3-1-10(6-20)5-11(13)2-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50428701
PNG
(CHEMBL2333115 | US9884828, 2-127)
Show SMILES CC(C)Nc1c(nnc2ccc(cc12)-c1cn[nH]c1)C(N)=O
Show InChI InChI=1S/C15H16N6O/c1-8(2)19-13-11-5-9(10-6-17-18-7-10)3-4-12(11)20-21-14(13)15(16)22/h3-8H,1-2H3,(H2,16,22)(H,17,18)(H,19,20)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...

Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352624
PNG
(CHEMBL1822305 | US9796706, Compound 139)
Show SMILES Cn1cnc(n1)-c1c(Br)csc1NC(=O)CN1C(=O)CCc2ncccc12
Show InChI InChI=1S/C17H15BrN6O2S/c1-23-9-20-16(22-23)15-10(18)8-27-17(15)21-13(25)7-24-12-3-2-6-19-11(12)4-5-14(24)26/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,25)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352621
PNG
(CHEMBL1822152)
Show SMILES Brc1csc(NC(=O)Cn2c3cc(ccc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-5-10(6-20)1-2-11(13)3-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50428717
PNG
(CHEMBL2333127 | US9884828, 2-37)
Show SMILES CC[C@@H](C)Nc1c(nnc2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O)C(N)=O |r|
Show InChI InChI=1S/C20H22N4O3S/c1-4-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(21)25)13-5-8-15(9-6-13)28(3,26)27/h5-12H,4H2,1-3H3,(H2,21,25)(H,22,23)/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...

Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50428716
PNG
(CHEMBL2333128 | US9884828, 2-41)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O)C(N)=O)C1CC1 |r|
Show InChI InChI=1S/C21H22N4O3S/c1-12(13-3-4-13)23-19-17-10-7-15(11-18(17)24-25-20(19)21(22)26)14-5-8-16(9-6-14)29(2,27)28/h5-13H,3-4H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...

Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM81790
PNG
(Amisulpride | CAS_71675-85-9 | NSC_2159 | US101672...)
Show SMILES CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
Show InChI InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
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n/an/a 1.5n/an/an/an/an/an/a



LB PHARMACEUTICALS INC.

US Patent


Assay Description
The ability of Compound 102 to bind dopamine D2 receptors was measured in a cell-based assay. Dopamine D2 receptor cells were seeded in a half a blac...

US Patent US10167256 (2019)


BindingDB Entry DOI: 10.7270/Q2NG4SQS
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM81790
PNG
(Amisulpride | CAS_71675-85-9 | NSC_2159 | US101672...)
Show SMILES CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC
Show InChI InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
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n/an/a 1.5n/an/an/an/an/an/a



Institut de Biologie Structurale



Assay Description
The ability of Compound 102 to bind dopamine D2 receptors was measured in a cell-based assay. Dopamine D2 receptor cells were seeded in a half a blac...

J Med Chem 51: 1115-25 (2008)


BindingDB Entry DOI: 10.7270/Q2377C1M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))		BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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n/an/a 1.60n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 315-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.010
BindingDB Entry DOI: 10.7270/Q24F1R0T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 1.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorometric assay

Eur J Med Chem 109: 1-12 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.033
BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352615
PNG
(CHEMBL1822146)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1
Show InChI InChI=1S/C18H11BrF3N5O2S/c19-11-7-30-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352628
PNG
(CHEMBL1822309 | US9796706, Compound 136)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(C#N)c3-c3cscn3)c(=O)ccc2c1
Show InChI InChI=1S/C20H11F3N4O2S2/c21-20(22,23)13-2-3-15-11(5-13)1-4-17(29)27(15)7-16(28)26-19-18(12(6-24)8-31-19)14-9-30-10-25-14/h1-5,8-10H,7H2,(H,26,28)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352618
PNG
(CHEMBL1822149)
Show SMILES FC(F)(F)Oc1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1
Show InChI InChI=1S/C18H11BrF3N5O3S/c19-11-7-31-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(30-18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))		BDBM50352620
PNG
(CHEMBL1822151)
Show SMILES Brc1csc(NC(=O)Cn2c3ccc(cc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-3-1-10(6-20)5-11(13)2-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))		BDBM50352621
PNG
(CHEMBL1822152)
Show SMILES Brc1csc(NC(=O)Cn2c3cc(ccc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-5-10(6-20)1-2-11(13)3-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50428703
PNG
(CHEMBL2333113 | US9884828, 2-100)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccncc1)C(N)=O)C1CC1 |r|
Show InChI InChI=1S/C19H19N5O/c1-11(12-2-3-12)22-17-15-5-4-14(13-6-8-21-9-7-13)10-16(15)23-24-18(17)19(20)25/h4-12H,2-3H2,1H3,(H2,20,25)(H,22,23)/t11-/m1/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...

Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50142796
PNG
(CHEMBL3759186)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCCCC(=O)NO
Show InChI InChI=1S/C22H25BrN4O4/c1-30-19-13-18-17(12-20(19)31-11-5-3-2-4-6-21(28)27-29)22(25-14-24-18)26-16-9-7-15(23)8-10-16/h7-10,12-14,29H,2-6,11H2,1H3,(H,27,28)(H,24,25,26)
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n/an/a 2.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts preincubated for 15 mins followed by addition of Fluor de Lys as substrate for 1 hr by fluorom...

Eur J Med Chem 109: 1-12 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.033
BindingDB Entry DOI: 10.7270/Q2377BJX
More data for this
Ligand-Target Pair
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