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Compile Data Set for Download or QSAR

Found 9841 hits with Last Name = 'wu' and Initial = 'l'   
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
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50099807
PNG
(CHEMBL54866 | N-(9-Benzyl-9-aza-bicyclo[3.3.1]non-...)
Show SMILES COc1cc(I)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
Show InChI InChI=1/C24H29IN2O3/c1-29-22-12-17(25)11-21(23(22)30-2)24(28)26-18-13-19-9-6-10-20(14-18)27(19)15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18-20H,6,9-10,13-15H2,1-2H3,(H,26,28)
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0.0400n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]-IABN the radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50099821
PNG
(4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (9...)
Show SMILES COc1c(cc(Br)c2ccccc12)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
Show InChI InChI=1/C27H29BrN2O2/c1-32-26-23-13-6-5-12-22(23)25(28)16-24(26)27(31)29-19-14-20-10-7-11-21(15-19)30(20)17-18-8-3-2-4-9-18/h2-6,8-9,12-13,16,19-21H,7,10-11,14-15,17H2,1H3,(H,29,31)
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0.0400n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]-IABN the radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50099807
PNG
(CHEMBL54866 | N-(9-Benzyl-9-aza-bicyclo[3.3.1]non-...)
Show SMILES COc1cc(I)cc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)c1OC
Show InChI InChI=1/C24H29IN2O3/c1-29-22-12-17(25)11-21(23(22)30-2)24(28)26-18-13-19-9-6-10-20(14-18)27(19)15-16-7-4-3-5-8-16/h3-5,7-8,11-12,18-20H,6,9-10,13-15H2,1-2H3,(H,26,28)
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0.0500n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]-IABN radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147013
PNG
(CHEMBL3764559)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1[N+]([O-])=O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-3-1-2-4-11(10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/s2
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0.0900n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50122099
PNG
(CHEMBL3617471)
Show SMILES CCC(=O)N(C1CCN(Cc2cccc3[C@@H](CCCc23)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1)c1ccccc1
Show InChI InChI=1/C53H68N8O7/c1-5-50(65)61(39-17-10-7-11-18-39)40-23-26-60(27-24-40)33-38-16-12-20-43-42(38)19-13-21-46(43)58-48(63)22-25-55-53(68)47(30-37-14-8-6-9-15-37)59-49(64)32-56-51(66)36(4)57-52(67)45(54)31-44-34(2)28-41(62)29-35(44)3/h6-12,14-18,20,28-29,36,40,45-47,62H,5,13,19,21-27,30-33,54H2,1-4H3,(H,55,68)(H,56,66)(H,57,67)(H,58,63)(H,59,64)/t36-,45+,46-,47+/s2
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0.100n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from rat mu-opioid receptor


Bioorg Med Chem Lett 25: 4683-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.064
BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147016
PNG
(CHEMBL3763300)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1Cl)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1/C18H28ClO8S.ClH/c19-11-4-2-1-3-10(11)7-27-18(17(26)12(22)5-20)14(24)9-28-8-13(23)16(25)15(28)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,28?;/s2
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0.100n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147107
PNG
(CHEMBL3763319)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
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0.110n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147158
PNG
(CHEMBL3764745)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
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0.180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK1 (837-1142) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50099821
PNG
(4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (9...)
Show SMILES COc1c(cc(Br)c2ccccc12)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
Show InChI InChI=1/C27H29BrN2O2/c1-32-26-23-13-6-5-12-22(23)25(28)16-24(26)27(31)29-19-14-20-10-7-11-21(15-19)30(20)17-18-8-3-2-4-9-18/h2-6,8-9,12-13,16,19-21H,7,10-11,14-15,17H2,1H3,(H,29,31)
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0.200n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]-IABN radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50099794
PNG
(4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1...)
Show SMILES COc1c(cc(Br)c2ccccc12)C(=O)N[C@H]1CCN(C1)C1CCCCCC1
Show InChI InChI=1S/C23H29BrN2O2/c1-28-22-19-11-7-6-10-18(19)21(24)14-20(22)23(27)25-16-12-13-26(15-16)17-8-4-2-3-5-9-17/h6-7,10-11,14,16-17H,2-5,8-9,12-13,15H2,1H3,(H,25,27)/t16-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]-IABN the radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224406
PNG
(9-(4-chlorophenyl)-2,3-dihydro-3(R)-methyl-1H-pyri...)
Show SMILES C[C@@H]1CNc2c(O1)cnc1sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015268
PNG
(CHEMBL3263055)
Show SMILES CC(C)(O)[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1/C24H23N7O2/c1-24(2,33)22(15-6-4-3-5-7-15)31-14-18(13-27-31)28-23(32)21-19-9-8-16(10-20(19)29-30-21)17-11-25-26-12-17/h3-14,22,33H,1-2H3,(H,25,26)(H,28,32)(H,29,30)/t22-/s2
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0.230n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158531
PNG
(US9034866, 6)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3CCOc2cc1F)C(N)=O
Show InChI InChI=1/C20H17FN4O4/c1-11-7-17(24-29-11)20(2,27)4-3-12-8-13-16(9-14(12)21)28-6-5-25-10-15(18(22)26)23-19(13)25/h7-10,27H,5-6H2,1-2H3,(H2,22,26)/t20-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224407
PNG
(2,3-dihydro-9-(4-methoxyphenyl)-3(R)-methyl-1H-pyr...)
Show SMILES COc1ccc(cc1)-n1cnc2c(sc3ncc4O[C@H](C)CNc4c23)c1=O
Show InChI InChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261255
PNG
(CHEMBL4084436)
Show SMILES Nc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1
Show InChI InChI=1S/C16H11Cl2N7/c17-8-2-1-3-9(18)13(8)15-23-10-4-5-20-16(14(10)25-15)24-12-6-11(19)21-7-22-12/h1-7H,(H,23,25)(H3,19,20,21,22,24)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50379608
PNG
(CHEMBL2013020)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)Cn1ccc2cc(Cl)ccc12
Show InChI InChI=1/C20H28ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8-11,14-15,18,22H,3-4,6-7,12-13H2,1-2H3,(H,23,25)/t15-,18-
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0.300n/an/an/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human NPY5 receptor


Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50353148
PNG
(CHEMBL1829320)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1C(=O)COc2cc(Cl)ccc12
Show InChI InChI=1/C20H28ClN3O5S/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)/t14-,16-
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0.300n/an/an/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human NPY5 receptor


Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50137621
PNG
(4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1...)
Show SMILES COc1c(cc(Br)c2ccccc12)C(=O)NC1CCN(C1)C1C2CC3CC(C2)CC1C3
Show InChI InChI=1/C26H31BrN2O2/c1-31-25-21-5-3-2-4-20(21)23(27)13-22(25)26(30)28-19-6-7-29(14-19)24-17-9-15-8-16(11-17)12-18(24)10-15/h2-5,13,15-19,24H,6-12,14H2,1H3,(H,28,30)
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0.400n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]-IABN displacement.


Bioorg Med Chem Lett 14: 195-202 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.083
BindingDB Entry DOI: 10.7270/Q2CV4H45
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50099800
PNG
(4-Bromo-1-methoxy-naphthalene-2-carboxylic acid (1...)
Show SMILES COc1c(cc(Br)c2ccccc12)C(=O)N[C@H]1CCN(C1)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Show InChI InChI=1S/C26H31BrN2O2/c1-31-25-21-5-3-2-4-20(21)23(27)13-22(25)26(30)28-19-6-7-29(14-19)24-17-9-15-8-16(11-17)12-18(24)10-15/h2-5,13,15-19,24H,6-12,14H2,1H3,(H,28,30)/t15-,16+,17-,18+,19-,24?/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D3 expressed in Sf9 cells using [125I]-IABN the radioligand.


J Med Chem 44: 1815-26 (2001)


Article DOI: 10.1021/jm0100077
BindingDB Entry DOI: 10.7270/Q2NK3DBZ
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158654
PNG
(US9034866, 129)
Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O
Show InChI InChI=1/C22H19FN4O3/c1-11-5-19(26-30-11)22(2,29)4-3-12-8-16-15(9-17(12)23)13-6-14(7-13)27-10-18(20(24)28)25-21(16)27/h5,8-10,13-14,29H,6-7H2,1-2H3,(H2,24,28)/t13?,14?,22-/s2
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261268
PNG
(CHEMBL4062758)
Show SMILES Cc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1
Show InChI InChI=1S/C17H12Cl2N6/c1-9-7-13(22-8-21-9)24-17-15-12(5-6-20-17)23-16(25-15)14-10(18)3-2-4-11(14)19/h2-8H,1H3,(H,23,25)(H,20,21,22,24)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/s2
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human GST-fused JAK3 catalytic domain expressed in baculovirus-infected Sf9 cells using polyglutamic acid-tyrosine as substrate after 3...


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(RAT)
BDBM50364723
PNG
(CHEMBL1951662)
Show SMILES CN(C)c1ccnc2sc3c(ccn(-c4ccc(Br)cc4)c3=O)c12
Show InChI InChI=1S/C18H14BrN3OS/c1-21(2)14-7-9-20-17-15(14)13-8-10-22(18(23)16(13)24-17)12-5-3-11(19)4-6-12/h3-10H,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at rat metabotropic glutamate receptor 1


Bioorg Med Chem Lett 22: 1575-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.131
BindingDB Entry DOI: 10.7270/Q2F19063
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147159
PNG
(CHEMBL3764813)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-10(2-4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/s2
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0.400n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224391
PNG
(9-(4-chlorophenyl)-2,3-dihydro-1H-pyrimido[4'',5''...)
Show SMILES Clc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C17H11ClN4O2S/c18-9-1-3-10(4-2-9)22-8-21-14-12-13-11(24-6-5-19-13)7-20-16(12)25-15(14)17(22)23/h1-4,7-8,19H,5-6H2
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
NF-kappa-beta-inducing kinase (NF-kB)


(Homo sapiens (Human))
BDBM158621
PNG
(US9034866, 96)
Show SMILES CNC(=O)c1c(nc2-c3cc(ccc3OCCn12)C#C[C@@](C)(O)c1cc(C)on1)C(N)=O
Show InChI InChI=1/C22H21N5O5/c1-12-10-16(26-32-12)22(2,30)7-6-13-4-5-15-14(11-13)20-25-17(19(23)28)18(21(29)24-3)27(20)8-9-31-15/h4-5,10-11,30H,8-9H2,1-3H3,(H2,23,28)(H,24,29)/t22-/s2
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0.470n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay


J Med Chem 60: 627-640 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120128
PNG
(US8697708, 2)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50119390
PNG
(Benzo[b]thiophene-2-carboxylic acid {4-[4-(2,3-dic...)
Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1Cl
Show InChI InChI=1S/C23H25Cl2N3OS/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
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0.5n/an/an/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]-IABN displacement.


Bioorg Med Chem Lett 14: 195-202 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.083
BindingDB Entry DOI: 10.7270/Q2CV4H45
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122099
PNG
(CHEMBL3617471)
Show SMILES CCC(=O)N(C1CCN(Cc2cccc3[C@@H](CCCc23)NC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1)c1ccccc1
Show InChI InChI=1/C53H68N8O7/c1-5-50(65)61(39-17-10-7-11-18-39)40-23-26-60(27-24-40)33-38-16-12-20-43-42(38)19-13-21-46(43)58-48(63)22-25-55-53(68)47(30-37-14-8-6-9-15-37)59-49(64)32-56-51(66)36(4)57-52(67)45(54)31-44-34(2)28-41(62)29-35(44)3/h6-12,14-18,20,28-29,36,40,45-47,62H,5,13,19,21-27,30-33,54H2,1-4H3,(H,55,68)(H,56,66)(H,57,67)(H,58,63)(H,59,64)/t36-,45+,46-,47+/s2
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0.5n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H] DAMGO from human delta opioid receptor


Bioorg Med Chem Lett 25: 4683-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.064
BindingDB Entry DOI: 10.7270/Q2N29ZR2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443182
PNG
(CHEMBL3086538)
Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/s2
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0.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224395
PNG
(2,3-dihydro-9-(4-methylphenyl)-1H-pyrimido[4'',5''...)
Show SMILES Cc1ccc(cc1)-n1cnc2c(sc3ncc4OCCNc4c23)c1=O
Show InChI InChI=1S/C18H14N4O2S/c1-10-2-4-11(5-3-10)22-9-21-15-13-14-12(24-7-6-19-14)8-20-17(13)25-16(15)18(22)23/h2-5,8-9,19H,6-7H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261261
PNG
(CHEMBL4075453)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ncn3)N3CCCC3)c2[nH]1
Show InChI InChI=1S/C20H17Cl2N7/c21-12-4-3-5-13(22)17(12)19-26-14-6-7-23-20(18(14)28-19)27-15-10-16(25-11-24-15)29-8-1-2-9-29/h3-7,10-11H,1-2,8-9H2,(H,26,28)(H,23,24,25,27)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12
Show InChI InChI=1/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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0.5n/an/an/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human NPY5 receptor


Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261256
PNG
(CHEMBL4071399)
Show SMILES CNc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cccc2Cl)ncn1
Show InChI InChI=1S/C17H13Cl2N7/c1-20-12-7-13(23-8-22-12)25-17-15-11(5-6-21-17)24-16(26-15)14-9(18)3-2-4-10(14)19/h2-8H,1H3,(H,24,26)(H2,20,21,22,23,25)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224392
PNG
(9-(4-chlorophenyl)-2,3-dihydro-2(S)-methyl-1H-pyri...)
Show SMILES C[C@H]1COc2cnc3sc4c(ncn(-c5ccc(Cl)cc5)c4=O)c3c2N1
Show InChI InChI=1S/C18H13ClN4O2S/c1-9-7-25-12-6-20-17-13(14(12)22-9)15-16(26-17)18(24)23(8-21-15)11-4-2-10(19)3-5-11/h2-6,8-9,22H,7H2,1H3/t9-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50121900
PNG
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)
Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1
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0.560n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R F184L expressed in HEK293 cells


J Med Chem 49: 911-22 (2006)


Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015263
PNG
(CHEMBL3263050)
Show SMILES OC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1/C22H19N7O2/c30-13-20(14-4-2-1-3-5-14)29-12-17(11-25-29)26-22(31)21-18-7-6-15(8-19(18)27-28-21)16-9-23-24-10-16/h1-12,20,30H,13H2,(H,23,24)(H,26,31)(H,27,28)/t20-/s2
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0.560n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis


Bioorg Med Chem Lett 24: 2448-52 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.023
BindingDB Entry DOI: 10.7270/Q2W097G8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50121900
PNG
(Ac-Ser-Try-Ser-Nle-Glu-His-DPhe-Arg-Trp-Gly-Lys-Pr...)
Show SMILES CCCC[C@H](NC(=O)C(CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(N)=O
Show InChI InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61?,62+,65+/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268F expressed in HEK293 cells


J Med Chem 49: 911-22 (2006)


Article DOI: 10.1021/jm050780s
BindingDB Entry DOI: 10.7270/Q2D21ZCX
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261270
PNG
(CHEMBL4093872)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(ncn3)N3CCOCC3)c2[nH]1
Show InChI InChI=1S/C20H17Cl2N7O/c21-12-2-1-3-13(22)17(12)19-26-14-4-5-23-20(18(14)28-19)27-15-10-16(25-11-24-15)29-6-8-30-9-7-29/h1-5,10-11H,6-9H2,(H,26,28)(H,23,24,25,27)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261274
PNG
(CHEMBL4062680)
Show SMILES CNc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cc(cc2Cl)C#N)ncn1
Show InChI InChI=1S/C18H12Cl2N8/c1-22-13-6-14(25-8-24-13)27-18-16-12(2-3-23-18)26-17(28-16)15-10(19)4-9(7-21)5-11(15)20/h2-6,8H,1H3,(H,26,28)(H2,22,23,24,25,27)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50261276
PNG
(CHEMBL4092116)
Show SMILES Nc1cc(Nc2nccc3nc([nH]c23)-c2c(Cl)cc(cc2Cl)C#N)ncn1
Show InChI InChI=1S/C17H10Cl2N8/c18-9-3-8(6-20)4-10(19)14(9)16-25-11-1-2-22-17(15(11)27-16)26-13-5-12(21)23-7-24-13/h1-5,7H,(H,25,27)(H3,21,22,23,24,26)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 27: 4370-4376 (2017)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50224400
PNG
(2,3-dihydro-3(R)-methyl-9-(4-methylphenyl)-1H-pyri...)
Show SMILES C[C@@H]1CNc2c(O1)cnc1sc3c(ncn(-c4ccc(C)cc4)c3=O)c21
Show InChI InChI=1S/C19H16N4O2S/c1-10-3-5-12(6-4-10)23-9-22-16-14-15-13(25-11(2)7-20-15)8-21-18(14)26-17(16)19(23)24/h3-6,8-9,11,20H,7H2,1-2H3/t11-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane


J Med Chem 50: 5550-3 (2007)


Article DOI: 10.1021/jm070590c
BindingDB Entry DOI: 10.7270/Q2D50MQX
More data for this
Ligand-Target Pair
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