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Compile Data Set for Download or QSAR

Found 1014 hits with Last Name = 'buckley' and Initial = 'd'   
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
Serine protease 1


(Homo sapiens (Human))		BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6]-[#6@H]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#8]-[#6]-1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458963
PNG
(CHEMBL4209902)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C27H37N7O3/c1-17-26(36)33(3)22-16-28-27(31-24(22)34(17)20-7-5-6-8-20)30-21-10-9-18(15-23(21)37-4)25(35)29-19-11-13-32(2)14-12-19/h9-10,15-17,19-20H,5-8,11-14H2,1-4H3,(H,29,35)(H,28,30,31)/t17-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511610
PNG
(US11059801, Compound dBET18)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCN1CCN(CC1)C(=O)CCCCCNC(=O)COc1cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c13)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
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n/an/a 1.57n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50072286
PNG
((3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12-,13+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM50544938
PNG
(CHEMBL4094346 | US11059801, Compound dBET1)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c13)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26?/m0/s1
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n/an/a 3.09n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511611
PNG
(US11059801, Compound dBET19)
Show SMILES Cc1nnc2[C@H](CC(=O)NCCCCNC(=O)COc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)N=C(c3c(C)c(CC#N)sc3-n12)c1ccc(Cl)cc1 |r,c:41|
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n/an/a 3.62n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458969
PNG
(CHEMBL4207165)
Show SMILES CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C26H37N7O3/c1-7-20-25(35)32(5)21-15-27-26(30-23(21)33(20)16(2)3)29-19-9-8-17(14-22(19)36-6)24(34)28-18-10-12-31(4)13-11-18/h8-9,14-16,18,20H,7,10-13H2,1-6H3,(H,28,34)(H,27,29,30)/t20-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072284
PNG
((1S,2R,4aR,6aS,6bS,7R,9aS,10aS)-2-Acetoxy-1,4a,6a,...)
Show SMILES [H][C@@]12[#6]-[#6][C@]3([#6])[C@@]4([H])[#6]-[#6][C@@]5([#6])[C@]6([H])[#6@@H](-[#6]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](=O)-[#8][C@@]6([H])[#6][C@]5([#6])[#6]4=[#6]-[#6][C@@]3([H])[C@]1([#6])[#6](=O)-[#8]2 |r,c:33|
Show InChI InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM25121
PNG
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458971
PNG
(CHEMBL4215729)
Show SMILES CC[C@H]1N(C2CCCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C29H41N7O3/c1-5-23-28(38)35(3)24-18-30-29(33-26(24)36(23)21-9-7-6-8-10-21)32-22-12-11-19(17-25(22)39-4)27(37)31-20-13-15-34(2)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511608
PNG
(US11059801, Compound dBET16)
Show SMILES COc1cc(ccc1Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CCCC3)c2n1)C(=O)NCCCCNC(=O)COc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12 |r|
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n/an/a 4.84n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530873
PNG
(CHEMBL4456215)
Show SMILES CN(C1CCCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N8O3S2/c1-28(35(2,31)32)16-4-3-5-29(13-16)14-17-10-18-19(34-17)21(30-6-8-33-9-7-30)27-20(26-18)15-11-24-22(23)25-12-15/h10-12,16H,3-9,13-14H2,1-2H3,(H2,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530873
PNG
(CHEMBL4456215)
Show SMILES CN(C1CCCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N8O3S2/c1-28(35(2,31)32)16-4-3-5-29(13-16)14-17-10-18-19(34-17)21(30-6-8-33-9-7-30)27-20(26-18)15-11-24-22(23)25-12-15/h10-12,16H,3-9,13-14H2,1-2H3,(H2,23,24,25)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of thrombin

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511621
PNG
(US11059801, Compound dBET29)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCCCCOc1cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c13)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
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n/an/a 6.05n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530887
PNG
(CHEMBL4538734)
Show SMILES COCC(=O)N(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1
Show InChI InChI=1S/C23H30N8O3S/c1-29(19(32)14-33-2)16-3-4-30(12-16)13-17-9-18-20(35-17)22(31-5-7-34-8-6-31)28-21(27-18)15-10-25-23(24)26-11-15/h9-11,16H,3-8,12-14H2,1-2H3,(H2,24,25,26)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530895
PNG
(CHEMBL4590897)
Show SMILES CN(C1CCCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)C1)S(C)(=O)=O
Show InChI InChI=1S/C26H32N6O3S2/c1-30(37(2,33)34)18-5-4-10-31(16-18)17-19-15-23-24(36-19)26(32-11-13-35-14-12-32)29-25(28-23)21-6-3-7-22-20(21)8-9-27-22/h3,6-9,15,18,27H,4-5,10-14,16-17H2,1-2H3
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n/an/a 6.30n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530895
PNG
(CHEMBL4590897)
Show SMILES CN(C1CCCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)C1)S(C)(=O)=O
Show InChI InChI=1S/C26H32N6O3S2/c1-30(37(2,33)34)18-5-4-10-31(16-18)17-19-15-23-24(36-19)26(32-11-13-35-14-12-32)29-25(28-23)21-6-3-7-22-20(21)8-9-27-22/h3,6-9,15,18,27H,4-5,10-14,16-17H2,1-2H3
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530877
PNG
(CHEMBL4580111)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)C1)C(C)=O
Show InChI InChI=1S/C26H30N6O2S/c1-17(33)30(2)18-7-9-31(15-18)16-19-14-23-24(35-19)26(32-10-12-34-13-11-32)29-25(28-23)21-4-3-5-22-20(21)6-8-27-22/h3-6,8,14,18,27H,7,9-13,15-16H2,1-2H3
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530887
PNG
(CHEMBL4538734)
Show SMILES COCC(=O)N(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1
Show InChI InChI=1S/C23H30N8O3S/c1-29(19(32)14-33-2)16-3-4-30(12-16)13-17-9-18-20(35-17)22(31-5-7-34-8-6-31)28-21(27-18)15-10-25-23(24)26-11-15/h9-11,16H,3-8,12-14H2,1-2H3,(H2,24,25,26)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530894
PNG
(CHEMBL4437468)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1)C(C)=O
Show InChI InChI=1S/C23H30N8O2S/c1-15(32)29(2)17-3-5-30(6-4-17)14-18-11-19-20(34-18)22(31-7-9-33-10-8-31)28-21(27-19)16-12-25-23(24)26-13-16/h11-13,17H,3-10,14H2,1-2H3,(H2,24,25,26)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530928
PNG
(CHEMBL4534127)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
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n/an/a 6.30n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530894
PNG
(CHEMBL4437468)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1)C(C)=O
Show InChI InChI=1S/C23H30N8O2S/c1-15(32)29(2)17-3-5-30(6-4-17)14-18-11-19-20(34-18)22(31-7-9-33-10-8-31)28-21(27-19)16-12-25-23(24)26-13-16/h11-13,17H,3-10,14H2,1-2H3,(H2,24,25,26)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530928
PNG
(CHEMBL4534127)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530877
PNG
(CHEMBL4580111)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)C1)C(C)=O
Show InChI InChI=1S/C26H30N6O2S/c1-17(33)30(2)18-7-9-31(15-18)16-19-14-23-24(35-19)26(32-10-12-34-13-11-32)29-25(28-23)21-4-3-5-22-20(21)6-8-27-22/h3-6,8,14,18,27H,7,9-13,15-16H2,1-2H3
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511609
PNG
(US11059801, Compound dBET17)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c13)c1nnc(C)n-21)c1ccc(cc1)C#N |r,c:8|
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US Patent
n/an/a 6.41n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))		BDBM50072290
PNG
((3S,3aR,6aS)-3-Allyl-hexahydro-cyclopenta[b]furan-...)
Show SMILES C=CC[C@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C10H14O2/c1-2-4-8-7-5-3-6-9(7)12-10(8)11/h2,7-9H,1,3-6H2/t7-,8+,9+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Chymotrypsinogen

Bioorg Med Chem Lett 8: 2955-60 (1999)


Article DOI: 10.1016/S0960-894X(98)00531-9
BindingDB Entry DOI: 10.7270/Q2JQ105F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [49-170]/DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511627
PNG
(US11059801, Compound dBET35)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)NCCCCNC(=O)CNc1cccc3C(=O)N(Cc13)C1CCC(=O)NC1=O)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
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n/an/a 7.21n/an/an/an/an/an/a


TBA

Assay Description
AlphaScreen technology was used to detect CRBN-DDB1/BRD4 dimerization induced by dBET molecules. In brief, GST-BRD4[49-170] (Sigma Aldrich) and CRBN-...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
DNA damage-binding protein 1/Protein cereblon


(Homo sapiens (Human))		BDBM511594
PNG
(US11059801, Compound dBET2)
Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NCCCCNC(=O)COc3cccc4C(=O)N(C5CCC(=O)NC5=O)C(=O)c34)ncc2N(C)C1=O |r|
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
A thalidomide competition AlphaScreen assay was employed to measure the binding affinity (IC50) of thalidomide conjugates and novel IMiDs to CRBN-DDB...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2G44TFM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50530887
PNG
(CHEMBL4538734)
Show SMILES COCC(=O)N(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1
Show InChI InChI=1S/C23H30N8O3S/c1-29(19(32)14-33-2)16-3-4-30(12-16)13-17-9-18-20(35-17)22(31-5-7-34-8-6-31)28-21(27-18)15-10-25-23(24)26-11-15/h9-11,16H,3-8,12-14H2,1-2H3,(H2,24,25,26)
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n/an/a 7.90n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50530887
PNG
(CHEMBL4538734)
Show SMILES COCC(=O)N(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1
Show InChI InChI=1S/C23H30N8O3S/c1-29(19(32)14-33-2)16-3-4-30(12-16)13-17-9-18-20(35-17)22(31-5-7-34-8-6-31)28-21(27-18)15-10-25-23(24)26-11-15/h9-11,16H,3-8,12-14H2,1-2H3,(H2,24,25,26)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50530928
PNG
(CHEMBL4534127)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530905
PNG
(CHEMBL4453879)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N8O3S2/c1-28(35(2,31)32)16-3-5-29(6-4-16)14-17-11-18-19(34-17)21(30-7-9-33-10-8-30)27-20(26-18)15-12-24-22(23)25-13-15/h11-13,16H,3-10,14H2,1-2H3,(H2,23,24,25)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530905
PNG
(CHEMBL4453879)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)CC1)S(C)(=O)=O
Show InChI InChI=1S/C22H30N8O3S2/c1-28(35(2,31)32)16-3-5-29(6-4-16)14-17-11-18-19(34-17)21(30-7-9-33-10-8-30)27-20(26-18)15-12-24-22(23)25-13-15/h11-13,16H,3-10,14H2,1-2H3,(H2,23,24,25)
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University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50530928
PNG
(CHEMBL4534127)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)S(C)(=O)=O
Show InChI InChI=1S/C21H28N8O3S2/c1-27(34(2,30)31)15-3-4-28(12-15)13-16-9-17-18(33-16)20(29-5-7-32-8-6-29)26-19(25-17)14-10-23-21(22)24-11-14/h9-11,15H,3-8,12-13H2,1-2H3,(H2,22,23,24)
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n/an/a 7.90n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530872
PNG
(CHEMBL4462986)
Show SMILES CN([C@@H]1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)C(C)=O |r|
Show InChI InChI=1S/C22H28N8O2S/c1-14(31)28(2)16-3-4-29(12-16)13-17-9-18-19(33-17)21(30-5-7-32-8-6-30)27-20(26-18)15-10-24-22(23)25-11-15/h9-11,16H,3-8,12-13H2,1-2H3,(H2,23,24,25)/t16-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530872
PNG
(CHEMBL4462986)
Show SMILES CN([C@@H]1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1)C(C)=O |r|
Show InChI InChI=1S/C22H28N8O2S/c1-14(31)28(2)16-3-4-29(12-16)13-17-9-18-19(33-17)21(30-5-7-32-8-6-30)27-20(26-18)15-10-24-22(23)25-11-15/h9-11,16H,3-8,12-13H2,1-2H3,(H2,23,24,25)/t16-/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458968
PNG
(CHEMBL4216442)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C3CCCC3)c2n1)C(=O)NC1=CCN(C)C=C1 |r,c:39,t:34|
Show InChI InChI=1S/C27H33N7O3/c1-17-26(36)33(3)22-16-28-27(31-24(22)34(17)20-7-5-6-8-20)30-21-10-9-18(15-23(21)37-4)25(35)29-19-11-13-32(2)14-12-19/h9-13,15-17,20H,5-8,14H2,1-4H3,(H,29,35)(H,28,30,31)/t17-/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458967
PNG
(CHEMBL4202820)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C3CCCCC3)c2n1)C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C28H39N7O3/c1-18-27(37)34(3)23-17-29-28(32-25(23)35(18)21-8-6-5-7-9-21)31-22-11-10-19(16-24(22)38-4)26(36)30-20-12-14-33(2)15-13-20/h10-11,16-18,20-21H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t18-/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458960
PNG
(CHEMBL4216875)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@H](C)N(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C27H37N7O3/c1-17-26(36)33(3)22-16-28-27(31-24(22)34(17)20-7-5-6-8-20)30-21-10-9-18(15-23(21)37-4)25(35)29-19-11-13-32(2)14-12-19/h9-10,15-17,19-20H,5-8,11-14H2,1-4H3,(H,29,35)(H,28,30,31)/t17-/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458962
PNG
(CHEMBL4213276)
Show SMILES COc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](C)N(C3CCCC3)c2n1)C(=O)NC1CCNCC1 |r|
Show InChI InChI=1S/C26H35N7O3/c1-16-25(35)32(2)21-15-28-26(31-23(21)33(16)19-6-4-5-7-19)30-20-9-8-17(14-22(20)36-3)24(34)29-18-10-12-27-13-11-18/h8-9,14-16,18-19,27H,4-7,10-13H2,1-3H3,(H,29,34)(H,28,30,31)/t16-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50458951
PNG
(CHEMBL4206171)
Show SMILES CCC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
Show InChI InChI=1S/C29H41N7O3/c1-5-8-23-28(38)35(3)24-18-30-29(33-26(24)36(23)21-9-6-7-10-21)32-22-12-11-19(17-25(22)39-4)27(37)31-20-13-15-34(2)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1
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n/an/a 9.90n/an/an/an/an/an/a



University of Massachusetts-Boston

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PLK1 by Z-Lyte assay

J Med Chem 61: 7785-7795 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00765
BindingDB Entry DOI: 10.7270/Q2MP55WQ
More data for this
Ligand-Target Pair
Transcription initiation factor TFIID subunit 1


(Homo sapiens (Human))		BDBM50503068
PNG
(CHEMBL4483587)
Show SMILES COc1cc(ccc1Nc1ccc2N(C)C(=O)[C@@H](C)N(C3CCOCC3)c2n1)C(=O)NC1CCN(C)CC1 |r|
Show InChI InChI=1S/C28H38N6O4/c1-18-28(36)33(3)23-7-8-25(31-26(23)34(18)21-11-15-38-16-12-21)30-22-6-5-19(17-24(22)37-4)27(35)29-20-9-13-32(2)14-10-20/h5-8,17-18,20-21H,9-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assa...

ACS Med Chem Lett 10: 1443-1449 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00243
BindingDB Entry DOI: 10.7270/Q28P63T8
More data for this
Ligand-Target Pair
Transcription intermediary factor 1-alpha


(Homo sapiens (Human))		BDBM50150808
PNG
(CHEMBL3774507 | US10702504, Compound C)
Show SMILES CC(C)COc1cccc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cn(C)c(C)n2)c1
Show InChI InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
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US Patent
n/an/a<10n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...

US Patent US10702504 (2020)


BindingDB Entry DOI: 10.7270/Q22B921C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transcription intermediary factor 1-alpha


(Homo sapiens (Human))		BDBM449307
PNG
(US10702504, Compound I-B4)
Show SMILES CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3n(C)c(=O)n(C)c3cc2NS(=O)(=O)c2cccc(c2)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1 |r|
Show InChI InChI=1S/C61H81N9O14S2/c1-10-22-82-45-31-46(83-23-12-11-21-67(6)7)33-47(32-45)84-53-35-51-50(68(8)60(76)69(51)9)34-49(53)66-86(77,78)48-15-13-14-43(29-48)57(73)62-20-24-79-25-26-80-27-28-81-38-54(72)65-56(61(3,4)5)59(75)70-37-44(71)30-52(70)58(74)63-36-41-16-18-42(19-17-41)55-40(2)64-39-85-55/h13-19,29,31-35,39,44,52,56,66,71H,10-12,20-28,30,36-38H2,1-9H3,(H,62,73)(H,63,74)(H,65,72)/t44-,52+,56-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



DANA-FARBER CANCER INSTITUTE, INC.

US Patent


Assay Description
The alpha assay was used to assess the binding of the compounds of the application to TRIM24 at various concentrations. All compounds were added at c...

US Patent US10702504 (2020)


BindingDB Entry DOI: 10.7270/Q22B921C
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50530893
PNG
(CHEMBL4532070)
Show SMILES CN(C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)C1)S(C)(=O)=O
Show InChI InChI=1S/C25H30N6O3S2/c1-29(36(2,32)33)17-7-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-4-3-5-21-19(20)6-8-26-21/h3-6,8,14,17,26H,7,9-13,15-16H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50530878
PNG
(CHEMBL4467891)
Show SMILES CS(=O)(=O)NC1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cnc(N)nc2)C1
Show InChI InChI=1S/C20H26N8O3S2/c1-33(29,30)26-14-2-3-27(11-14)12-15-8-16-17(32-15)19(28-4-6-31-7-5-28)25-18(24-16)13-9-22-20(21)23-10-13/h8-10,14,26H,2-7,11-12H2,1H3,(H2,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60...

J Med Chem 62: 10402-10422 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01499
BindingDB Entry DOI: 10.7270/Q27H1P12
More data for this
Ligand-Target Pair
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