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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 394.4
BDBM307648

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
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
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB

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UniProtKB/SwissProt

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PC sid
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US Patent
<200n/an/an/an/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
The ASK1 enzymatic assay was run following Promega ASK1 Kinase Enzyme System (Cat #V3881). The kit provides the protocol, enzymes and all reagents ne...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q2125VQ8
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<200n/an/an/an/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
MYLK dissociation constants (Kd) for compounds were determined using the DiscoverX KdELECT platform. The MYLK kinase (accession number NP_444254.3) w...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q2125VQ8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<200n/an/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
The ASK1 enzymatic assay was run following Promega ASK1 Kinase Enzyme System (Cat #V3881). The kit provides the protocol, enzymes and all reagents ne...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q27P91GS
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB
MMDB

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UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a<200n/an/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
Cryopreserved human PBMCs were obtained from AllCells (cat# PB003F). After thawing/dilution protocols using RPMI medium supplemented with 5% FBS (hea...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q2125VQ8
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a<2.00E+3n/an/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
Cryopreserved human PBMCs were obtained from AllCells (cat# PB003F). After thawing/dilution protocols using RPMI medium supplemented with 5% FBS (hea...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q27P91GS
More data for this
Ligand-Target Pair
Myosin light chain kinase, smooth muscle


(Homo sapiens (Human))
BDBM307648
PNG
(2-(6-(4-cyclopropyl- 4H-1,2,4-triazol-3- yl)pyridi...)
Show SMILES O=C1N(Cc2ccc(cc12)-c1cccnc1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C23H18N6O/c30-23-19-11-15(16-3-2-10-24-12-16)6-7-17(19)13-28(23)21-5-1-4-20(26-21)22-27-25-14-29(22)18-8-9-18/h1-7,10-12,14,18H,8-9,13H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a<1.00E+3n/an/an/an/an/a



SEAL ROCK THERAPEUTICS, INC.

US Patent


Assay Description
MYLK dissociation constants (Kd) for compounds were determined using the DiscoverX KdELECT platform. The MYLK kinase (accession number NP_444254.3) w...


US Patent US10150755 (2018)


BindingDB Entry DOI: 10.7270/Q27P91GS
More data for this
Ligand-Target Pair