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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'goff' and Initial = 'da'   
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
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM29568
PNG
(CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
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 0.200n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 4n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50039664
PNG
(CHEMBL91890 | N-Biphenyl-4-yl-N-[(carbamoylmethyl-...)
Show SMILES NC(=O)CN(CCc1ccccc1)C(=O)CN(C(=O)CNCCc1ccccc1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H36N4O3/c35-32(39)25-37(23-21-28-12-6-2-7-13-28)34(41)26-38(33(40)24-36-22-20-27-10-4-1-5-11-27)31-18-16-30(17-19-31)29-14-8-3-9-15-29/h1-19,36H,20-26H2,(H2,35,39)
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 4n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50039665
PNG
(CHEMBL90649 | CHIR-4531 | N-Benzo[1,3]dioxol-5-ylm...)
Show SMILES NC(=O)CN(CCc1ccc(O)cc1)C(=O)CN(Cc1ccc2OCOc2c1)C(=O)CNCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H38N4O6/c37-34(42)23-39(18-17-26-11-14-30(41)15-12-26)36(44)24-40(22-27-13-16-32-33(19-27)46-25-45-32)35(43)21-38-20-31(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-16,19,31,38,41H,17-18,20-25H2,(H2,37,42)
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 6n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50019056
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50039661
PNG
(CHEMBL327549 | CHIR-4537 | N-({Carbamoylmethyl-[2-...)
Show SMILES COc1ccc(CN(CC(=O)N(CCc2ccc(O)cc2)CC(N)=O)C(=O)CNCC(c2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C37H42N4O6/c1-46-33-18-15-28(21-34(33)47-2)24-41(26-37(45)40(25-35(38)43)20-19-27-13-16-31(42)17-14-27)36(44)23-39-22-32(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-18,21,32,39,42H,19-20,22-26H2,1-2H3,(H2,38,43)
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 31n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50039663
PNG
(CHEMBL89378 | CHIR-4534 | N-({Carbamoylmethyl-[2-(...)
Show SMILES CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H42N4O4/c1-2-3-10-20-36(25-33(41)37(24-31(34)39)21-19-26-15-17-29(38)18-16-26)32(40)23-35-22-30(27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,30,35,38H,2-3,10,19-25H2,1H3,(H2,34,39)
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 46n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50020515
PNG
(2-(Hydroxyimino-methyl)-3-methyl-1-(naphthalen-1-y...)
Show SMILES Cn1cc[n+](COCc2cccc3ccccc23)c1CN=O
Show InChI InChI=1S/C17H18N3O2/c1-19-9-10-20(17(19)11-18-21)13-22-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10H,11-13H2,1H3/q+1
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 3.50E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50020529
PNG
(2-(Hydroxyimino-methyl)-3-methyl-1-(3-phenyl-propo...)
Show SMILES Cn1cc[n+](COCCCc2ccccc2)c1CN=O
Show InChI InChI=1S/C15H20N3O2/c1-17-9-10-18(15(17)12-16-19)13-20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3/q+1
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 4.00E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphonylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50029050
PNG
((-)-(R)-epinephrine | (-)-3,4-dihydroxy-alpha-((me...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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 4.00E+3n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50020521
PNG
(2-(Hydroxyimino-methyl)-3-methyl-1-(1,2,2-trimethy...)
Show SMILES CC(OC[n+]1ccn(C)c1CN=O)C(C)(C)C
Show InChI InChI=1S/C12H22N3O2/c1-10(12(2,3)4)17-9-15-7-6-14(5)11(15)8-13-16/h6-7,10H,8-9H2,1-5H3/q+1
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 7.60E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphonylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50029051
PNG
((-)-arterenol | (-)-noradrenaline | (-)-norepineph...)
Show SMILES NC[C@H](O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



Chiron Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library

J Med Chem 37: 2678-85 (1994)


BindingDB Entry DOI: 10.7270/Q2P26ZSP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50020514
PNG
(2-(Hydroxyimino-methyl)-1-methoxymethyl-3-methyl-3...)
Show SMILES COC[n+]1ccn(C)c1CN=O
Show InChI InChI=1S/C7H12N3O2/c1-9-3-4-10(6-12-2)7(9)5-8-11/h3-4H,5-6H2,1-2H3/q+1
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 4.80E+4n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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 1.27E+5n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphorylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50020522
PNG
(1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-...)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Show InChI InChI=1S/C14H15N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-8H,9-11H2,(H-,15,19)/q+1/p+1
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 2.29E+5n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Compound was tested for the competitive inhibition of phosphonylation of Eel acetylcholinesterase (AChE)

J Med Chem 32: 493-503 (1989)


BindingDB Entry DOI: 10.7270/Q2JD4XCB
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251456
PNG
(CHEMBL4084955)
Show SMILES c1[nH]c2cnccc2c1-c1ccncc1
Show InChI InChI=1S/C12H9N3/c1-4-13-5-2-9(1)11-7-15-12-8-14-6-3-10(11)12/h1-8,15H
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n/an/a 1n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251453
PNG
(CHEMBL4079572)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C11H9N5/c12-11-14-4-2-9(16-11)8-5-15-10-6-13-3-1-7(8)10/h1-6,15H,(H2,12,14,16)
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n/an/a 1n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251509
PNG
(CHEMBL4064316)
Show SMILES CC(C)n1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C15H15N3/c1-11(2)18-10-14(12-3-6-16-7-4-12)13-5-8-17-9-15(13)18/h3-11H,1-2H3
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n/an/a 8n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251457
PNG
(CHEMBL4105629)
Show SMILES C(Cn1cc(-c2ccncc2)c2ccncc12)C1CC1
Show InChI InChI=1S/C17H17N3/c1-2-13(1)6-10-20-12-16(14-3-7-18-8-4-14)15-5-9-19-11-17(15)20/h3-5,7-9,11-13H,1-2,6,10H2
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n/an/a 8n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251436
PNG
(CHEMBL4091320)
Show SMILES COCCn1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C15H15N3O/c1-19-9-8-18-11-14(12-2-5-16-6-3-12)13-4-7-17-10-15(13)18/h2-7,10-11H,8-9H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251451
PNG
(CHEMBL4069163)
Show SMILES Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc23)cc1
Show InChI InChI=1S/C19H14FN3/c20-16-3-1-14(2-4-16)12-23-13-18(15-5-8-21-9-6-15)17-7-10-22-11-19(17)23/h1-11,13H,12H2
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n/an/a 12n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50081190
PNG
(CHEMBL3421979)
Show SMILES Cc1nccc(n1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C12H10N4/c1-8-14-5-3-11(16-8)10-6-15-12-7-13-4-2-9(10)12/h2-7,15H,1H3
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n/an/a 19n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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n/an/a 41n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251479
PNG
(CHEMBL4073997)
Show SMILES Nc1nccc(n1)-c1c[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C12H9ClN4/c13-9-3-1-2-7-8(6-16-11(7)9)10-4-5-15-12(14)17-10/h1-6,16H,(H2,14,15,17)
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n/an/a 46n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251477
PNG
(CHEMBL4075648)
Show SMILES Clc1cnccc1-c1c[nH]c2cnccc12
Show InChI InChI=1S/C12H8ClN3/c13-11-6-14-3-1-8(11)10-5-16-12-7-15-4-2-9(10)12/h1-7,16H
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n/an/a 61n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251458
PNG
(CHEMBL4087456)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C13H9F3N4/c14-13(15,16)7-1-2-8-9(6-19-11(8)5-7)10-3-4-18-12(17)20-10/h1-6,19H,(H2,17,18,20)
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n/an/a 62n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251504
PNG
(CHEMBL4098505)
Show SMILES Fc1cc(ccn1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C12H8FN3/c13-12-5-8(1-4-15-12)10-6-16-11-7-14-3-2-9(10)11/h1-7,16H
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n/an/a 69n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251485
PNG
(CHEMBL4080488)
Show SMILES Cc1cc(ccn1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C13H11N3/c1-9-6-10(2-5-15-9)12-7-16-13-8-14-4-3-11(12)13/h2-8,16H,1H3
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n/an/a 75n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50347796
PNG
(CHEMBL1802963)
Show SMILES Nc1nccc(n1)-c1c[nH]c2c(Br)cccc12
Show InChI InChI=1S/C12H9BrN4/c13-9-3-1-2-7-8(6-16-11(7)9)10-4-5-15-12(14)17-10/h1-6,16H,(H2,14,15,17)
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n/an/a 79n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251452
PNG
(CHEMBL4077010)
Show SMILES Cn1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C13H11N3/c1-16-9-12(10-2-5-14-6-3-10)11-4-7-15-8-13(11)16/h2-9H,1H3
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n/an/a 89n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251480
PNG
(CHEMBL4086818)
Show SMILES Nc1cc(ccn1)-c1c[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C13H10ClN3/c14-11-3-1-2-9-10(7-17-13(9)11)8-4-5-16-12(15)6-8/h1-7,17H,(H2,15,16)
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n/an/a 94n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251476
PNG
(CHEMBL4095674)
Show SMILES C(CN1CCOCC1)Cn1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C19H22N4O/c1(8-22-10-12-24-13-11-22)9-23-15-18(16-2-5-20-6-3-16)17-4-7-21-14-19(17)23/h2-7,14-15H,1,8-13H2
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n/an/a 109n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251478
PNG
(CHEMBL4072138)
Show SMILES Nc1nccc(n1)-c1c[nH]c2c(cccc12)C#N
Show InChI InChI=1S/C13H9N5/c14-6-8-2-1-3-9-10(7-17-12(8)9)11-4-5-16-13(15)18-11/h1-5,7,17H,(H2,15,16,18)
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n/an/a 138n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251475
PNG
(CHEMBL4090889)
Show SMILES COc1cccc2c(c[nH]c12)-c1ccnc(N)n1
Show InChI InChI=1S/C13H12N4O/c1-18-11-4-2-3-8-9(7-16-12(8)11)10-5-6-15-13(14)17-10/h2-7,16H,1H3,(H2,14,15,17)
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n/an/a 242n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251486
PNG
(CHEMBL4066607)
Show SMILES c1[nH]c2cnccc2c1-c1ccnc2ccccc12
Show InChI InChI=1S/C16H11N3/c1-2-4-15-12(3-1)11(6-8-18-15)14-9-19-16-10-17-7-5-13(14)16/h1-10,19H
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n/an/a 277n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251507
PNG
(CHEMBL4094549)
Show SMILES Nc1cc(ccn1)-c1c[nH]c2c(cccc12)[N+]([O-])=O
Show InChI InChI=1S/C13H10N4O2/c14-12-6-8(4-5-15-12)10-7-16-13-9(10)2-1-3-11(13)17(18)19/h1-7,16H,(H2,14,15)
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n/an/a 285n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251510
PNG
(CHEMBL4095156)
Show SMILES COc1cc(ccn1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C13H11N3O/c1-17-13-6-9(2-5-15-13)11-7-16-12-8-14-4-3-10(11)12/h2-8,16H,1H3
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n/an/a 351n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251508
PNG
(CHEMBL4065388)
Show SMILES Nc1nccc(n1)-c1c[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C12H9ClN4/c13-7-1-2-8-9(6-16-11(8)5-7)10-3-4-15-12(14)17-10/h1-6,16H,(H2,14,15,17)
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Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251506
PNG
(CHEMBL4095479)
Show SMILES COc1ccc2c(c[nH]c2c1)-c1ccnc(N)n1
Show InChI InChI=1S/C13H12N4O/c1-18-8-2-3-9-10(7-16-12(9)6-8)11-4-5-15-13(14)17-11/h2-7,16H,1H3,(H2,14,15,17)
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n/an/a 443n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM10844
PNG
(4-(1H-indol-3-yl)pyrimidin-2-amine | Meridianin G)
Show SMILES Nc1nccc(n1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H10N4/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H2,13,14,16)
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n/an/a 588n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50251509
PNG
(CHEMBL4064316)
Show SMILES CC(C)n1cc(-c2ccncc2)c2ccncc12
Show InChI InChI=1S/C15H15N3/c1-11(2)18-10-14(12-3-6-16-7-4-12)13-5-8-17-9-15(13)18/h3-11H,1-2H3
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n/an/a 660n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for ...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251503
PNG
(CHEMBL4066075)
Show SMILES Nc1cc(ccn1)-c1c[nH]c2c(cccc12)C#N
Show InChI InChI=1S/C14H10N4/c15-7-10-2-1-3-11-12(8-18-14(10)11)9-4-5-17-13(16)6-9/h1-6,8,18H,(H2,16,17)
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n/an/a 790n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50251451
PNG
(CHEMBL4069163)
Show SMILES Fc1ccc(Cn2cc(-c3ccncc3)c3ccncc23)cc1
Show InChI InChI=1S/C19H14FN3/c20-16-3-1-14(2-4-16)12-23-13-18(15-5-8-21-9-6-15)17-7-10-22-11-19(17)23/h1-11,13H,12H2
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n/an/a 1.01E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for ...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM50251457
PNG
(CHEMBL4105629)
Show SMILES C(Cn1cc(-c2ccncc2)c2ccncc12)C1CC1
Show InChI InChI=1S/C17H17N3/c1-2-13(1)6-10-20-12-16(14-3-7-18-8-4-14)15-5-9-19-11-17(15)20/h3-5,7-9,11-13H,1-2,6,10H2
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n/an/a 1.14E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for ...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM327994
PNG
(N-(1-(4- cyanobenzyl)piperidin-4- yl)-5-(4-(4- met...)
Show SMILES COc1ccc(CC2CCN(CC2)C(=O)c2ccc(nc2)C(=O)NC2CCN(Cc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C33H37N5O3/c1-41-30-9-6-24(7-10-30)20-25-12-18-38(19-13-25)33(40)28-8-11-31(35-22-28)32(39)36-29-14-16-37(17-15-29)23-27-4-2-26(21-34)3-5-27/h2-11,22,25,29H,12-20,23H2,1H3,(H,36,39)
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n/an/a 2.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116951
BindingDB Entry DOI: 10.7270/Q2HX1HM7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251484
PNG
(CHEMBL4074685)
Show SMILES Nc1cc(ccn1)-c1c[nH]c2cnccc12
Show InChI InChI=1S/C12H10N4/c13-12-5-8(1-4-15-12)10-6-16-11-7-14-3-2-9(10)11/h1-7,16H,(H2,13,15)
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n/an/a 2.02E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251505
PNG
(CHEMBL4068096)
Show SMILES COc1cccc2c(c[nH]c12)-c1ccnc(N)c1
Show InChI InChI=1S/C14H13N3O/c1-18-12-4-2-3-10-11(8-17-14(10)12)9-5-6-16-13(15)7-9/h2-8,17H,1H3,(H2,15,16)
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n/an/a 2.14E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251482
PNG
(CHEMBL4098364)
Show SMILES COc1ccc2c(c[nH]c2c1)-c1ccnc(N)c1
Show InChI InChI=1S/C14H13N3O/c1-18-10-2-3-11-12(8-17-13(11)7-10)9-4-5-16-14(15)6-9/h2-8,17H,1H3,(H2,15,16)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50251481
PNG
(CHEMBL4069088)
Show SMILES Nc1cc(ccn1)-c1c[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C13H10ClN3/c14-9-1-2-10-11(7-17-12(10)6-9)8-3-4-16-13(15)5-8/h1-7,17H,(H2,15,16)
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n/an/a 2.94E+3n/an/an/an/an/an/a



Rigel Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 6...

Bioorg Med Chem Lett 27: 2617-2621 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.037
BindingDB Entry DOI: 10.7270/Q2SN0CFP
More data for this
Ligand-Target Pair
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