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Compile Data Set for Download or QSAR

Found 330 hits with Last Name = 'watterson' and Initial = 'dm'   
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
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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15n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50537592
PNG
(CHEMBL4632881)
Show SMILES C1CN(CCN1c1cc(-c2ccncc2)c(nn1)-c1ccccc1)c1ncccn1
Show InChI InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
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40n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Y181C reverse transcriptase.


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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53n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521018
PNG
(US11149020, Compound 10 (MW-167))
Show SMILES Fc1cnccc1-c1cc(nnc1-c1ccc2ccccc2c1)C1CC1
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86n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521021
PNG
(US11149020, Compound 13 (MW-107))
Show SMILES C1CC1Nc1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
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91n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521019
PNG
(US11149020, Compound 11 (MW-122))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
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98n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521025
PNG
(US11149020, Compound 16 (MW-200))
Show SMILES CNc1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
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100n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537600
PNG
(CHEMBL4129018 | US11149020, Compound 27 (MW-150))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3
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100n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Y188L reverse transcriptase.


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521045
PNG
(US11149020, Compound 36 (MW-164))
Show SMILES CC1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
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101n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537600
PNG
(CHEMBL4129018 | US11149020, Compound 27 (MW-150))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3
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101n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537599
PNG
(CHEMBL4648060 | US11149020, Compound 2 (MW-108))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H18N4/c1-25(2)20-14-19(16-9-11-22-12-10-16)21(24-23-20)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3
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110n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537599
PNG
(CHEMBL4648060 | US11149020, Compound 2 (MW-108))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C21H18N4/c1-25(2)20-14-19(16-9-11-22-12-10-16)21(24-23-20)18-8-7-15-5-3-4-6-17(15)13-18/h3-14H,1-2H3
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114n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521017
PNG
(US11149020, Compound 9 (MW-125))
Show SMILES C1CC1c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
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127n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537598
PNG
(CHEMBL4646628 | US11149020, Compound 1 (MW-181))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
Show InChI InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
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180n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537598
PNG
(CHEMBL4646628 | US11149020, Compound 1 (MW-181))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
Show InChI InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
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184n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521016
PNG
(US11149020, Compound 7 (MW-077))
Show SMILES C1CC1c1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
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186n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521024
PNG
(US11149020, Compound 15 (MW-156))
Show SMILES CNc1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
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276n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))
BDBM50537598
PNG
(CHEMBL4646628 | US11149020, Compound 1 (MW-181))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1cccc2ccccc12
Show InChI InChI=1S/C21H18N4/c1-25(2)20-14-19(16-10-12-22-13-11-16)21(24-23-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
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320n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Y188L reverse transcriptase.


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521047
PNG
(N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)p...)
Show SMILES CN(C)c1cnc(-c2cccc3ccccc23)c(n1)-c1ccncc1
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343n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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400n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537592
PNG
(CHEMBL4632881)
Show SMILES C1CN(CCN1c1cc(-c2ccncc2)c(nn1)-c1ccccc1)c1ncccn1
Show InChI InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
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620n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537597
PNG
(CHEMBL4645737 | US11149020, Compound 6 (MW-105))
Show SMILES CN(C)c1cc(-c2ccncc2)c(nn1)-c1ccccc1
Show InChI InChI=1S/C17H16N4/c1-21(2)16-12-15(13-8-10-18-11-9-13)17(20-19-16)14-6-4-3-5-7-14/h3-12H,1-2H3
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657n/an/an/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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9.50E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278676
PNG
((+/-)-cis-N-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H28FN5O/c1-14-7-18(26-20(23)8-14)10-16-11-25-12-19(16)27-21(28)13-24-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24-25H,5-6,10-13H2,1H3,(H2,23,26)(H,27,28)/t16-,19+/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50255365
PNG
((+/-)-cis-N1-((3S,4S)-4-((6-amino-4-methylpyridin-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278675
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethylamino)-ethoxy...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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Article
PubMed
3.10E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278744
PNG
((+/-)-cis-6-((4-(2-(3-Fluorophenethoxy)ethylamino)...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-24-14-20(17)25-6-8-27-7-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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7.70E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278746
PNG
((+/-)-cis-N-(2-(4-((6-Amino-4-methylpyridin-2-yl)-...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)11-16-12-24-13-19(16)28-6-5-25-21(27)10-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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1.07E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50278745
PNG
((+/-)-cis-2-(4-((6-Amino-4-methylpyridin-2-yl)-met...)
Show SMILES Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C21H27FN4O2/c1-14-7-18(26-20(23)8-14)10-16-11-24-12-19(16)28-13-21(27)25-6-5-15-3-2-4-17(22)9-15/h2-4,7-9,16,19,24H,5-6,10-13H2,1H3,(H2,23,26)(H,25,27)/t16-,19+/m0/s1
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1.45E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay


Bioorg Med Chem 17: 2371-80 (2009)


Article DOI: 10.1016/j.bmc.2009.02.017
BindingDB Entry DOI: 10.7270/Q2M32VNV
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074653
PNG
(CHEMBL385812 | R-K-K-Y-(Ach)-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCC(CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:64.72,20.27,5.5,82.85,wD:52.63,31.40,73.81,9.16,(30.96,-1.28,;30.96,-2.82,;29.63,-3.59,;29.63,-5.13,;28.29,-5.9,;28.29,-7.44,;26.96,-8.21,;25.62,-7.44,;25.62,-5.9,;24.29,-8.21,;24.29,-9.75,;25.62,-10.52,;25.62,-12.06,;26.96,-12.83,;26.96,-14.37,;28.29,-15.14,;25.62,-15.14,;22.96,-7.44,;21.63,-8.21,;21.63,-9.75,;20.28,-7.44,;20.28,-5.9,;21.63,-5.13,;21.63,-3.59,;22.96,-2.82,;22.96,-1.28,;21.63,-.51,;24.29,-.51,;18.93,-8.21,;17.62,-7.44,;17.62,-5.9,;16.29,-8.21,;16.29,-9.75,;17.06,-11.08,;16.26,-12.4,;17.03,-13.73,;18.56,-13.73,;19.32,-15.07,;19.33,-12.4,;18.57,-11.08,;14.96,-7.44,;13.63,-8.21,;13.63,-9.75,;12.3,-7.45,;11.53,-8.78,;10.01,-8.78,;9.22,-7.45,;9.99,-6.12,;11.53,-6.11,;7.89,-8.22,;6.56,-7.45,;6.56,-5.91,;5.23,-8.22,;5.23,-9.76,;6.56,-10.53,;7.89,-9.76,;9.22,-10.53,;9.22,-12.07,;10.55,-12.84,;7.89,-12.84,;6.56,-12.07,;3.9,-7.45,;2.57,-8.22,;2.57,-9.76,;1.24,-7.45,;1.24,-5.91,;2.57,-5.14,;2.57,-3.6,;3.9,-2.83,;3.9,-1.29,;-.11,-8.22,;-1.44,-7.45,;-1.44,-5.91,;-2.78,-8.22,;-2.78,-9.76,;-1.44,-10.53,;-1.44,-12.07,;-.11,-12.84,;-.11,-14.38,;-4.11,-7.45,;-5.44,-8.22,;-5.44,-9.76,;-6.77,-7.45,;-8.11,-8.22,;-6.77,-5.91,;-5.44,-5.14,;-5.44,-3.6,;-4.11,-2.83,;-4.11,-1.29,;-5.44,-.52,;-2.78,-.52,;29.63,-8.21,;30.96,-7.44,;29.63,-9.75,)|
Show InChI InChI=1S/C61H104N22O11/c62-28-4-1-11-43(50(66)86)77-53(89)46(14-8-32-74-60(69)70)80-55(91)47(15-9-33-75-61(71)72)81-58(94)49(35-37-18-26-41(85)27-19-37)82-51(87)38-20-22-39(23-21-38)76-57(93)48(34-36-16-24-40(84)25-17-36)83-56(92)45(13-3-6-30-64)79-54(90)44(12-2-5-29-63)78-52(88)42(65)10-7-31-73-59(67)68/h16-19,24-27,38-39,42-49,84-85H,1-15,20-23,28-35,62-65H2,(H2,66,86)(H,76,93)(H,77,89)(H,78,88)(H,79,90)(H,80,91)(H,81,94)(H,82,87)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t38?,39?,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50537594
PNG
(CHEMBL4639028)
Show SMILES C1CN(CCN1)c1cc(-c2ccncc2)c(nn1)-c1ccccc1
Show InChI InChI=1S/C19H19N5/c1-2-4-16(5-3-1)19-17(15-6-8-20-9-7-15)14-18(22-23-19)24-12-10-21-11-13-24/h1-9,14,21H,10-13H2
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n/an/a 50n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Y181C reverse transcriptase.


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074638
PNG
(CHEMBL443574 | R-K-K-Y-K-Y-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C60H105N23O11/c61-27-5-1-13-41(49(66)86)76-51(88)45(17-10-32-74-59(69)70)79-53(90)46(18-11-33-75-60(71)72)81-57(94)48(35-37-21-25-39(85)26-22-37)83-55(92)44(16-4-8-30-64)80-56(93)47(34-36-19-23-38(84)24-20-36)82-54(91)43(15-3-7-29-63)78-52(89)42(14-2-6-28-62)77-50(87)40(65)12-9-31-73-58(67)68/h19-26,40-48,84-85H,1-18,27-35,61-65H2,(H2,66,86)(H,76,88)(H,77,87)(H,78,89)(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,83,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074648
PNG
(CHEMBL268790 | R-K-K-Y-(Ach)-(Ach)-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(CC1)NC(=O)C1CCC(CC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O |wU:61.69,20.27,5.5,79.82,wD:70.78,49.60,9.16,(33.23,-1.96,;33.23,-3.49,;31.89,-4.25,;31.89,-5.77,;30.55,-6.54,;30.55,-8.06,;29.19,-8.82,;27.85,-8.06,;27.85,-6.54,;26.49,-8.82,;26.49,-10.35,;27.85,-11.1,;27.85,-12.63,;29.19,-13.4,;29.19,-14.93,;30.55,-15.68,;27.85,-15.68,;25.15,-8.06,;23.79,-8.82,;23.79,-10.35,;22.46,-8.06,;22.46,-6.54,;23.79,-5.77,;23.79,-4.25,;25.15,-3.49,;25.15,-1.96,;23.79,-1.19,;26.49,-1.19,;21.1,-8.82,;19.74,-8.06,;19.74,-6.54,;18.24,-8.46,;17.42,-9.74,;15.87,-9.67,;15.14,-8.31,;15.99,-7.03,;17.54,-7.1,;13.81,-7.56,;12.46,-8.31,;12.46,-9.84,;11.12,-7.56,;10.28,-8.85,;8.73,-8.77,;8,-7.43,;8.84,-6.13,;10.4,-6.21,;6.67,-8.19,;5.31,-7.43,;5.31,-5.91,;3.97,-8.19,;3.97,-9.72,;5.31,-10.49,;6.67,-9.72,;8,-10.47,;8,-12.01,;9.36,-12.77,;6.66,-12.77,;5.31,-12.01,;2.62,-7.43,;1.26,-8.19,;1.26,-9.72,;-.09,-7.43,;-.09,-5.91,;1.26,-5.14,;1.26,-3.62,;2.62,-2.86,;2.62,-1.34,;-1.43,-8.19,;-2.78,-7.43,;-2.78,-5.91,;-4.13,-8.19,;-4.13,-9.72,;-2.78,-10.49,;-2.78,-12.01,;-1.43,-12.77,;-1.43,-14.3,;-5.47,-7.43,;-6.85,-8.19,;-6.85,-9.72,;-8.18,-7.43,;-9.53,-8.19,;-8.18,-5.91,;-6.85,-5.14,;-6.85,-3.62,;-5.47,-2.86,;-5.47,-1.34,;-6.85,-.57,;-4.13,-.57,;31.89,-8.82,;33.23,-8.06,;31.89,-10.35,)|
Show InChI InChI=1S/C59H106N22O10/c60-28-4-1-11-42(48(64)83)76-52(87)46(15-9-33-73-59(69)70)80-54(89)45(14-8-32-72-58(67)68)77-50(85)37-20-22-38(23-21-37)74-49(84)36-18-24-39(25-19-36)75-56(91)47(34-35-16-26-40(82)27-17-35)81-55(90)44(13-3-6-30-62)79-53(88)43(12-2-5-29-61)78-51(86)41(63)10-7-31-71-57(65)66/h16-17,26-27,36-39,41-47,82H,1-15,18-25,28-34,60-63H2,(H2,64,83)(H,74,84)(H,75,91)(H,76,87)(H,77,85)(H,78,86)(H,79,88)(H,80,89)(H,81,90)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t36?,37?,38?,39?,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50537593
PNG
(CHEMBL4639555 | US11149020, Compound 3 (MW-066))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1ccccc1
Show InChI InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 wild-type reverse transcriptase.


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537606
PNG
(CHEMBL4647072 | US11149020, Compound 34 (MW-154))
Show SMILES C1CN(CCN1)c1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C23H21N5/c1-2-4-19-15-20(6-5-17(19)3-1)23-21(18-7-9-24-10-8-18)16-22(26-27-23)28-13-11-25-12-14-28/h1-10,15-16,25H,11-14H2
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n/an/a 112n/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074635
PNG
(CHEMBL425624 | R-K-K-Y-K-P-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C56H103N23O10/c57-25-5-1-14-37(45(62)81)72-47(83)40(18-10-30-70-55(65)66)75-49(85)41(19-11-31-71-56(67)68)76-52(88)44-20-12-32-79(44)53(89)42(17-4-8-28-60)77-51(87)43(33-34-21-23-35(80)24-22-34)78-50(86)39(16-3-7-27-59)74-48(84)38(15-2-6-26-58)73-46(82)36(61)13-9-29-69-54(63)64/h21-24,36-44,80H,1-20,25-33,57-61H2,(H2,62,81)(H,72,83)(H,73,82)(H,74,84)(H,75,85)(H,76,88)(H,77,87)(H,78,86)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50537593
PNG
(CHEMBL4639555 | US11149020, Compound 3 (MW-066))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2)c(nn1)-c1ccccc1
Show InChI InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521035
PNG
(US11149020, Compound 26 (MW-025))
Show SMILES CC(C)Nc1cc(-c2ccncc2)c(nn1)-c1ccc2ccccc2c1
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM521022
PNG
(US11149020, Compound 14 (MW-109))
Show SMILES CN1CCN(CC1)c1cc(-c2ccncc2F)c(nn1)-c1cccc2ccccc12
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n/an/a 131n/an/an/an/an/an/a


TBA

Assay Description
The concentration dependent ability of compounds to inhibit human p38α MAPK, p38β MAPK and CK-1δ were done essentially as described in...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2251NBP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50537594
PNG
(CHEMBL4639028)
Show SMILES C1CN(CCN1)c1cc(-c2ccncc2)c(nn1)-c1ccccc1
Show InChI InChI=1S/C19H19N5/c1-2-4-16(5-3-1)19-17(15-6-8-20-9-7-15)14-18(22-23-19)24-12-10-21-11-13-24/h1-9,14,21H,10-13H2
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n/an/a 150n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Mutant Reverse transcriptase G190A


J Med Chem 62: 5298-5311 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00058
BindingDB Entry DOI: 10.7270/Q24170ZD
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074657
PNG
(CHEMBL267348 | R-K-K-Y-K-S-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C54H101N23O11/c55-23-5-1-13-35(43(60)80)70-45(82)39(17-10-28-68-53(63)64)73-47(84)40(18-11-29-69-54(65)66)75-51(88)42(31-78)77-49(86)38(16-4-8-26-58)74-50(87)41(30-32-19-21-33(79)22-20-32)76-48(85)37(15-3-7-25-57)72-46(83)36(14-2-6-24-56)71-44(81)34(59)12-9-27-67-52(61)62/h19-22,34-42,78-79H,1-18,23-31,55-59H2,(H2,60,80)(H,70,82)(H,71,81)(H,72,83)(H,73,84)(H,74,87)(H,75,88)(H,76,85)(H,77,86)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Gallus gallus (chicken))
BDBM50074644
PNG
(CHEMBL409544 | R-K-K-Y-K-F-R-R-K-NH2)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C60H105N23O10/c61-28-8-4-18-41(49(66)85)76-51(87)45(22-13-33-74-59(69)70)79-53(89)46(23-14-34-75-60(71)72)81-56(92)47(35-37-15-2-1-3-16-37)82-55(91)44(21-7-11-31-64)80-57(93)48(36-38-24-26-39(84)27-25-38)83-54(90)43(20-6-10-30-63)78-52(88)42(19-5-9-29-62)77-50(86)40(65)17-12-32-73-58(67)68/h1-3,15-16,24-27,40-48,84H,4-14,17-23,28-36,61-65H2,(H2,66,85)(H,76,87)(H,77,86)(H,78,88)(H,79,89)(H,80,93)(H,81,92)(H,82,91)(H,83,90)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)


J Med Chem 42: 910-9 (1999)


Article DOI: 10.1021/jm980573a
BindingDB Entry DOI: 10.7270/Q2JS9R4T
More data for this
Ligand-Target Pair
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