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Compile Data Set for Download or QSAR

Found 227 hits with Last Name = 'furuya' and Initial = 't'   
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
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226128
PNG
(CHEMBL2093893)
Show SMILES Cl.CO\C(O)=C1\[C@@H](C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,31H,12-13,15-16H2,1-3H3;1H/b26-23+;/t22-,25-;/s2
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0.205n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226129
PNG
(CHEMBL1314450)
Show SMILES COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1
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0.499n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50101815
PNG
(CHEBI:7550 | NICARDIPINE | Nicardipine)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
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0.840n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226130
PNG
(CHEMBL558616)
Show SMILES Cl.CO\C(O)=C1\[C@@H](C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,31H,12-13,15-16H2,1-3H3;1H/b26-23+;/t22-,25+;/s2
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50101817
PNG
(Adalat | Adalat Cc | Afeditab Cr | BAY-A-1040 | CH...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
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4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226131
PNG
(CHEMBL1598680)
Show SMILES COC(=O)C1=C(C)NC(C)=C([C@@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m1/s1
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7.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226127
PNG
(CHEMBL542169)
Show SMILES Cl.CO\C(O)=C1\[C@H](C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,31H,12-13,15-16H2,1-3H3;1H/b26-23+;/t22-,25-;/s2
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226126
PNG
(CHEMBL553553)
Show SMILES Cl.CO\C(O)=C1\[C@H](C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,31H,12-13,15-16H2,1-3H3;1H/b26-23+;/t22-,25+;/s2
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Integrin alpha5Beta6beta8


(Homo sapiens (Human))
BDBM297773
PNG
(US10118929, Compound A1)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2nc3ccccc3[nH]2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C24H26F3N5O3/c25-24(26,27)17-7-5-6-16(14-17)20(15-21(33)34)32-13-12-31(23(32)35)11-4-3-10-28-22-29-18-8-1-2-9-19(18)30-22/h1-2,5-9,14,20H,3-4,10-13,15H2,(H,33,34)(H2,28,29,30)
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US Patent
n/an/a 0.130n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)


Article DOI: 10.1021/jm031145u
BindingDB Entry DOI: 10.7270/Q2V126WM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197726
PNG
(US9216985, 17A)
Show SMILES C[C@H](Nc1ncnc2[nH]cc(F)c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
Show InChI InChI=1/C24H17F5N6O2/c1-12(33-21-19-16(26)9-30-20(19)31-11-32-21)22-34-17-7-3-6-15(25)18(17)23(36)35(22)13-4-2-5-14(8-13)37-10-24(27,28)29/h2-9,11-12H,10H2,1H3,(H2,30,31,32,33)/t12-/s2
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n/an/a 8n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197718
PNG
(US9216985, 1A)
Show SMILES CC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1/C23H19FN6O/c1-2-17(28-21-15-11-12-25-20(15)26-13-27-21)22-29-18-10-6-9-16(24)19(18)23(31)30(22)14-7-4-3-5-8-14/h3-13,17H,2H2,1H3,(H2,25,26,27,28)/t17-/s2
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n/an/a 8n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197724
PNG
(US9216985, 15A)
Show SMILES C[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1/C24H18F4N6O2/c1-13(32-21-16-9-10-29-20(16)30-12-31-21)22-33-18-4-2-3-17(25)19(18)23(35)34(22)14-5-7-15(8-6-14)36-11-24(26,27)28/h2-10,12-13H,11H2,1H3,(H2,29,30,31,32)/t13-/s2
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n/an/a 9n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197728
PNG
(US9216985, 20A)
Show SMILES C[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
Show InChI InChI=1/C24H18ClF3N6O2/c1-13(32-21-16-8-9-29-20(16)30-12-31-21)22-33-18-7-3-6-17(25)19(18)23(35)34(22)14-4-2-5-15(10-14)36-11-24(26,27)28/h2-10,12-13H,11H2,1H3,(H2,29,30,31,32)/t13-/s2
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n/an/a 10n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334268
PNG
(CHEMBL1642655 | CHEMBL2205637 | N-(6-(1H-imidazol-...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2cc(ccc2n1)-n1ccnc1
Show InChI InChI=1S/C21H21N5O/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25/h4-14H,1-3H3,(H,24,27)
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n/an/a 14n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334269
PNG
(4-tert-butyl-N-(imidazo[1,2-a]quinolin-2-yl)benzam...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1cn2c(ccc3ccccc23)n1
Show InChI InChI=1S/C22H21N3O/c1-22(2,3)17-11-8-16(9-12-17)21(26)24-19-14-25-18-7-5-4-6-15(18)10-13-20(25)23-19/h4-14H,1-3H3,(H,24,26)
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n/an/a 15n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM50334270
PNG
(2-methyl-2-(4-(6-(thiophen-3-yl)imidazo[1,2-a]pyri...)
Show SMILES CC(C)(C(O)=O)c1ccc(cc1)C(=O)Nc1cn2cc(ccc2n1)-c1ccsc1
Show InChI InChI=1S/C22H19N3O3S/c1-22(2,21(27)28)17-6-3-14(4-7-17)20(26)24-18-12-25-11-15(5-8-19(25)23-18)16-9-10-29-13-16/h3-13H,1-2H3,(H,24,26)(H,27,28)
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n/an/a 19n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ASK1 assessed as phosphorylated fluorescent peptide by mobility shift assay


Bioorg Med Chem 19: 486-9 (2011)


Article DOI: 10.1016/j.bmc.2010.11.004
BindingDB Entry DOI: 10.7270/Q2JH3MGM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197722
PNG
(US9216985, 10A)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
Show InChI InChI=1/C24H19F4N7O2/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)13-5-3-6-14(9-13)37-10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/s2
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n/an/a 20n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197720
PNG
(US9216985, 6A)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1
Show InChI InChI=1/C24H19F4N7O/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)14-6-3-5-13(9-14)10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/s2
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n/an/a 20n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197721
PNG
(US9216985, 7A)
Show SMILES CC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1
Show InChI InChI=1/C25H20F4N6O/c1-2-18(33-22-16-9-10-30-21(16)31-13-32-22)23-34-19-8-4-7-17(26)20(19)24(36)35(23)15-6-3-5-14(11-15)12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/s2
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n/an/a 50n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Integrin alpha5beta8


(Homo sapiens (Human))
BDBM297773
PNG
(US10118929, Compound A1)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2nc3ccccc3[nH]2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C24H26F3N5O3/c25-24(26,27)17-7-5-6-16(14-17)20(15-21(33)34)32-13-12-31(23(32)35)11-4-3-10-28-22-29-18-8-1-2-9-19(18)30-22/h1-2,5-9,14,20H,3-4,10-13,15H2,(H,33,34)(H2,28,29,30)
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n/an/a 50.4n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)


Article DOI: 10.1021/jm031145u
BindingDB Entry DOI: 10.7270/Q2V126WM
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50365984
PNG
(CHEMBL1956255)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C36H47N11O5/c37-35(38)41-16-6-12-26-32(50)45-27(13-7-17-42-36(39)40)33(51)47-28(20-23-14-15-24-10-4-5-11-25(24)18-23)31(49)43-21-30(48)44-29(34(52)46-26)19-22-8-2-1-3-9-22/h1-5,8-11,14-15,18,26-29H,6-7,12-13,16-17,19-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/s2
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n/an/a 51n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4


Bioorg Med Chem Lett 22: 2146-50 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.134
BindingDB Entry DOI: 10.7270/Q2TT4RFS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344203
PNG
(5-Amino-3-[[3-(3-aminophenyl)-5-methyl-1H-pyrrol-2...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccc(N)cc23)[nH]1)-c1cccc(N)c1
Show InChI InChI=1S/C20H18N4O/c1-11-7-15(12-3-2-4-13(21)8-12)19(23-11)10-17-16-9-14(22)5-6-18(16)24-20(17)25/h2-10,23H,21-22H2,1H3,(H,24,25)/b17-10-
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n/an/a 51n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344205
PNG
(3-[[3-(3-Aminophenyl)-5-methyl-1H-pyrrol-2-yl]meth...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1cccc(N)c1
Show InChI InChI=1S/C20H17N3O/c1-12-9-16(13-5-4-6-14(21)10-13)19(22-12)11-17-15-7-2-3-8-18(15)23-20(17)24/h2-11,22H,21H2,1H3,(H,23,24)/b17-11-
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n/an/a 62n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50363984
PNG
(CHEMBL1949730)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)46-27(8-4-16-42-36(38)39)33(52)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(35(48)54)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29+,30+/s2
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n/an/a 63n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr


J Med Chem 55: 2746-57 (2012)


Article DOI: 10.1021/jm2016914
BindingDB Entry DOI: 10.7270/Q2FJ2HTW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344202
PNG
(5-Amino-3-[[3-(4-aminophenyl)-5-methyl-1H-pyrrol-2...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccc(N)cc23)[nH]1)-c1ccc(N)cc1
Show InChI InChI=1S/C20H18N4O/c1-11-8-15(12-2-4-13(21)5-3-12)19(23-11)10-17-16-9-14(22)6-7-18(16)24-20(17)25/h2-10,23H,21-22H2,1H3,(H,24,25)/b17-10-
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n/an/a 68n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197719
PNG
(US9216985, 2A)
Show SMILES Fc1cccc2nc([C@H](CC(F)(F)F)Nc3ncnc4[nH]cnc34)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1/C22H15F4N7O/c23-13-7-4-8-14-16(13)21(34)33(12-5-2-1-3-6-12)20(32-14)15(9-22(24,25)26)31-19-17-18(28-10-27-17)29-11-30-19/h1-8,10-11,15H,9H2,(H2,27,28,29,30,31)/t15-/s2
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n/an/a 80n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166106
PNG
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/s2
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n/an/a 84n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr


J Med Chem 55: 2746-57 (2012)


Article DOI: 10.1021/jm2016914
BindingDB Entry DOI: 10.7270/Q2FJ2HTW
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Cysteine protease falcipain-3 in Plasmodium falciparum HB3 infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay


Antimicrob Agents Chemother 52: 2346-54 (2008)


Article DOI: 10.1128/AAC.00057-08
BindingDB Entry DOI: 10.7270/Q2WH2Q8W
More data for this
Ligand-Target Pair
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Cysteine protease falcipain-2 in Plasmodium falciparum HB3 infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay


Antimicrob Agents Chemother 52: 2346-54 (2008)


Article DOI: 10.1128/AAC.00057-08
BindingDB Entry DOI: 10.7270/Q2WH2Q8W
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344201
PNG
(3-[[3-[3-[(2-Aminoethyl)amino]phenyl]]-5-methyl-1H...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1cccc(NCCN)c1
Show InChI InChI=1S/C22H22N4O/c1-14-11-18(15-5-4-6-16(12-15)24-10-9-23)21(25-14)13-19-17-7-2-3-8-20(17)26-22(19)27/h2-8,11-13,24-25H,9-10,23H2,1H3,(H,26,27)/b19-13-
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n/an/a 89n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197725
PNG
(US9216985, 16A)
Show SMILES CC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1/C25H20F4N6O2/c1-2-18(33-22-16-10-11-30-21(16)31-13-32-22)23-34-19-5-3-4-17(26)20(19)24(36)35(23)14-6-8-15(9-7-14)37-12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/s2
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n/an/a 90n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50365983
PNG
(CHEMBL1956254)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1/C36H47N9O6/c37-16-4-3-8-27-33(49)43-28(9-5-17-40-36(38)39)34(50)45-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h1-2,6-7,10-15,18,27-30,46H,3-5,8-9,16-17,19-21,37H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t27-,28-,29-,30+/s2
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n/an/a 97n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4


Bioorg Med Chem Lett 22: 2146-50 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.134
BindingDB Entry DOI: 10.7270/Q2TT4RFS
More data for this
Ligand-Target Pair
Cysteine protease falcipain-2


(Plasmodium falciparum)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Cysteine protease falcipain-2 in Plasmodium falciparum HB3-leuR1 mutant infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis ass...


Antimicrob Agents Chemother 52: 2346-54 (2008)


Article DOI: 10.1128/AAC.00057-08
BindingDB Entry DOI: 10.7270/Q2WH2Q8W
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Cysteine protease falcipain-3 in Plasmodium falciparum HB3-leuR1 mutant infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis ass...


Antimicrob Agents Chemother 52: 2346-54 (2008)


Article DOI: 10.1128/AAC.00057-08
BindingDB Entry DOI: 10.7270/Q2WH2Q8W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50383301
PNG
(CHEMBL2029611)
Show SMILES C\C1=C(C)/[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1/C39H52N10O5/c1-23-24(2)32(20-25-12-15-29(50)16-13-25)47-34(51)22-46-36(53)33(21-26-11-14-27-7-3-4-8-28(27)19-26)49-37(54)31(10-6-18-45-39(42)43)48-35(52)30(23)9-5-17-44-38(40)41/h3-4,7-8,11-16,19,30-33,50H,5-6,9-10,17-18,20-22H2,1-2H3,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H4,40,41,44)(H4,42,43,45)/b24-23+/t30-,31+,32-,33+/s2
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n/an/a 100n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr


J Med Chem 55: 2746-57 (2012)


Article DOI: 10.1021/jm2016914
BindingDB Entry DOI: 10.7270/Q2FJ2HTW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197723
PNG
(US9216985, 11A)
Show SMILES CC[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)F)c1
Show InChI InChI=1/C25H20F4N6O2/c1-2-18(33-22-16-9-10-30-21(16)31-13-32-22)23-34-19-8-4-7-17(26)20(19)24(36)35(23)14-5-3-6-15(11-14)37-12-25(27,28)29/h3-11,13,18H,2,12H2,1H3,(H2,30,31,32,33)/t18-/s2
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n/an/a 110n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314672
PNG
(2-(3-bromophenyl)-4-(pyridin-3-ylmethylene)oxazol-...)
Show SMILES Brc1cccc(c1)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C15H9BrN2O2/c16-12-5-1-4-11(8-12)14-18-13(15(19)20-14)7-10-3-2-6-17-9-10/h1-9H/b13-7-
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n/an/a 148n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344200
PNG
(3-[[3-[4-[(2-Aminoethyl)amino]phenyl]]-5-methyl-1H...)
Show SMILES Cc1cc(c(\C=C2/C(=O)Nc3ccccc23)[nH]1)-c1ccc(NCCN)cc1
Show InChI InChI=1S/C22H22N4O/c1-14-12-18(15-6-8-16(9-7-15)24-11-10-23)21(25-14)13-19-17-4-2-3-5-20(17)26-22(19)27/h2-9,12-13,24-25H,10-11,23H2,1H3,(H,26,27)/b19-13-
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n/an/a 149n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay


Bioorg Med Chem 19: 3086-95 (2011)


Article DOI: 10.1016/j.bmc.2011.04.008
BindingDB Entry DOI: 10.7270/Q2JQ11B3
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314673
PNG
(2-(2-bromo-4-methoxyphenyl)-4-(pyridin-3-ylmethyle...)
Show SMILES COc1ccc(C2=N\C(=C/c3cccnc3)C(=O)O2)c(Br)c1
Show InChI InChI=1S/C16H11BrN2O3/c1-21-11-4-5-12(13(17)8-11)15-19-14(16(20)22-15)7-10-3-2-6-18-9-10/h2-9H,1H3/b14-7-
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n/an/a 157n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM197727
PNG
(US9216985, 19A)
Show SMILES C[C@H](Nc1ncnc2[nH]ccc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(OCC(F)(F)C(F)(F)F)c1
Show InChI InChI=1/C25H18F6N6O2/c1-13(35-21-16-8-9-32-20(16)33-12-34-21)22-36-18-7-3-6-17(26)19(18)23(38)37(22)14-4-2-5-15(10-14)39-11-24(27,28)25(29,30)31/h2-10,12-13H,11H2,1H3,(H2,32,33,34,35)/t13-/s2
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n/an/a 190n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314664
PNG
(2-(2-chloro-5-iodophenyl)-4-(pyridin-4-ylmethylene...)
Show SMILES Clc1ccc(I)cc1C1=N\C(=C/c2ccncc2)C(=O)O1
Show InChI InChI=1S/C15H8ClIN2O2/c16-12-2-1-10(17)8-11(12)14-19-13(15(20)21-14)7-9-3-5-18-6-4-9/h1-8H/b13-7-
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n/an/a 227n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
Integrin alpha5beta8


(Homo sapiens (Human))
BDBM297775
PNG
(US10118929, Compound A10)
Show SMILES OC(=O)CC(N1CCN(CCCCNc2ccccn2)C1=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C22H25F3N4O3/c23-22(24,25)17-7-5-6-16(14-17)18(15-20(30)31)29-13-12-28(21(29)32)11-4-3-10-27-19-8-1-2-9-26-19/h1-2,5-9,14,18H,3-4,10-13,15H2,(H,26,27)(H,30,31)
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n/an/a 232n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The optimized protocol was validated by employing reference compounds such as Cilengitide (+Vβ3/αVβ5−VN interaction) and CWHM12 ...


US Patent US10118929 (2018)


Article DOI: 10.1021/jm031145u
BindingDB Entry DOI: 10.7270/Q2V126WM
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314665
PNG
(2-(4-chloro-3-nitrophenyl)-4-(pyridin-3-ylmethylen...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C15H8ClN3O4/c16-11-4-3-10(7-13(11)19(21)22)14-18-12(15(20)23-14)6-9-2-1-5-17-8-9/h1-8H/b12-6-
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n/an/a 279n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314670
PNG
(2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylen...)
Show SMILES Cc1cc(ccc1Br)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8-
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n/an/a 279n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50383303
PNG
(CHEMBL2029613)
Show SMILES CN1[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
Show InChI InChI=1/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)46-27(8-4-16-42-36(38)39)33(52)47-28(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-29(35(48)54)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,53)(H,47,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29+,30-/s2
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n/an/a 290n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr


J Med Chem 55: 2746-57 (2012)


Article DOI: 10.1021/jm2016914
BindingDB Entry DOI: 10.7270/Q2FJ2HTW
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314671
PNG
(2-(4-nitrophenyl)-4-(pyridin-3-ylmethylene)oxazol-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C15H9N3O4/c19-15-13(8-10-2-1-7-16-9-10)17-14(22-15)11-3-5-12(6-4-11)18(20)21/h1-9H/b13-8-
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n/an/a 291n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM197720
PNG
(US9216985, 6A)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1cccc(CC(F)(F)F)c1
Show InChI InChI=1/C24H19F4N7O/c1-2-16(33-21-19-20(30-11-29-19)31-12-32-21)22-34-17-8-4-7-15(25)18(17)23(36)35(22)14-6-3-5-13(9-14)10-24(26,27)28/h3-9,11-12,16H,2,10H2,1H3,(H2,29,30,31,32,33)/t16-/s2
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n/an/a 300n/an/an/an/an/an/a



SciFluor Life Sciences, Inc.

US Patent


Assay Description
The ability of the compounds of the present invention to inhibit the activity of four PI3K isoforms, PI3Kα, PI3Kβ, PI3Kγ, and PI3K&d...


US Patent US9216985 (2015)


BindingDB Entry DOI: 10.7270/Q22V2DZ4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50383298
PNG
(CHEMBL2029608)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)\C=C\[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C37H48N10O5/c38-36(39)42-17-3-7-26-13-14-28(20-23-10-15-29(48)16-11-23)45-32(49)22-44-34(51)31(21-24-9-12-25-5-1-2-6-27(25)19-24)47-35(52)30(46-33(26)50)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,26,28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,51)(H,45,49)(H,46,50)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13+/t26-,28-,30-,31-/s2
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n/an/a 330n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 expressed in HEK293 cell membrane after 1 hr


J Med Chem 55: 2746-57 (2012)


Article DOI: 10.1021/jm2016914
BindingDB Entry DOI: 10.7270/Q2FJ2HTW
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314668
PNG
(2-(3,4-difluorophenyl)-4-(pyridin-3-ylmethylene)ox...)
Show SMILES Fc1ccc(cc1F)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C15H8F2N2O2/c16-11-4-3-10(7-12(11)17)14-19-13(15(20)21-14)6-9-2-1-5-18-8-9/h1-8H/b13-6-
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n/an/a 346n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50314669
PNG
(2-(3-chlorophenyl)-4-(pyridin-3-ylmethylene)oxazol...)
Show SMILES Clc1cccc(c1)C1=N\C(=C/c2cccnc2)C(=O)O1
Show InChI InChI=1S/C15H9ClN2O2/c16-12-5-1-4-11(8-12)14-18-13(15(19)20-14)7-10-3-2-6-17-9-10/h1-9H/b13-7-
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n/an/a 360n/an/an/an/an/an/a



PharmaDesign, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAPK3


Bioorg Med Chem 18: 2728-34 (2010)


Article DOI: 10.1016/j.bmc.2010.02.018
BindingDB Entry DOI: 10.7270/Q2RB74R2
More data for this
Ligand-Target Pair
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