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Compile Data Set for Download or QSAR

Found 1548 hits with Last Name = 'yu' and Initial = 'q'   
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/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Competitive inhibition of PLK-4 (unknown origin)


Eur J Med Chem 95: 35-40 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.020
BindingDB Entry DOI: 10.7270/Q2NG4SBV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis


ACS Med Chem Lett 7: 294-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00451
BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of PLK-4 (unknown origin)


Eur J Med Chem 95: 35-40 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.020
BindingDB Entry DOI: 10.7270/Q2NG4SBV
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50169545
PNG
(CHEMBL3805631)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H28N8O3/c26-25-27-20(16-22-28-24(29-33(22)25)21-5-2-12-36-21)18-3-1-4-19(15-18)31-6-8-32(9-7-31)23(34)17-30-10-13-35-14-11-30/h1-5,12,15-16H,6-11,13-14,17H2,(H2,26,27)
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1.33E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis


ACS Med Chem Lett 7: 294-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00451
BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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6.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50394917
PNG
(CHEMBL2165505)
Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1
Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1
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7.80E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043407
PNG
(CHEMBL3355476)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1c(F)ncc2[nH]ccc12
Show InChI InChI=1S/C19H19FN6O/c1-11-9-27-6-5-26(11)19-17-15(25(2)10-23-17)7-13(24-19)16-12-3-4-21-14(12)8-22-18(16)20/h3-4,7-8,10-11,21H,5-6,9H2,1-2H3/t11-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043409
PNG
(CHEMBL3355474)
Show SMILES C[C@H](n1cnc2c(nc(cc12)-c1cncc2[nH]ccc12)N1CCOC[C@H]1C)S(C)(=O)=O
Show InChI InChI=1S/C21H24N6O3S/c1-13-11-30-7-6-26(13)21-20-19(27(12-24-20)14(2)31(3,28)29)8-17(25-21)16-9-22-10-18-15(16)4-5-23-18/h4-5,8-10,12-14,23H,6-7,11H2,1-3H3/t13-,14-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043385
PNG
(CHEMBL3355072)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H21N5O2S/c1-14-12-26-20(13-25(14)19-8-10-23-21-17(19)7-9-22-21)18(11-24-26)15-3-5-16(6-4-15)29(2,27)28/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043387
PNG
(CHEMBL3355074)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12
Show InChI InChI=1S/C20H25ClN6O2S/c1-13-11-27-18(12-26(13)17-9-19(21)24-20-15(17)3-6-22-20)16(10-23-27)14-4-7-25(8-5-14)30(2,28)29/h3,6,9-10,13-14H,4-5,7-8,11-12H2,1-2H3,(H,22,24)/t13-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043408
PNG
(CHEMBL3355475)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1cncc2[nH]ccc12
Show InChI InChI=1S/C19H20N6O/c1-12-10-26-6-5-25(12)19-18-17(24(2)11-22-18)7-15(23-19)14-8-20-9-16-13(14)3-4-21-16/h3-4,7-9,11-12,21H,5-6,10H2,1-2H3/t12-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
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n/an/a 0.480n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043384
PNG
(CHEMBL3355071)
Show SMILES C[C@@H]1Cn2ncc(c2CN1c1ccnc2[nH]ccc12)-c1ccc(cc1)S(=O)(=O)N(C)C
Show InChI InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043411
PNG
(CHEMBL3355480)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(C)cnc12)-c1nncc2[nH]ccc12
Show InChI InChI=1S/C18H19N7O/c1-11-9-26-6-5-25(11)18-17-15(24(2)10-20-17)7-13(22-18)16-12-3-4-19-14(12)8-21-23-16/h3-4,7-8,10-11,19H,5-6,9H2,1-2H3/t11-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043382
PNG
(CHEMBL3355069)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnc2ccc(nn12)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H18N6O2S/c1-26(2)30(28,29)15-5-3-14(4-6-15)19-13-24-20-8-7-18(25-27(19)20)16-9-11-22-21-17(16)10-12-23-21/h3-13H,1-2H3,(H,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394910
PNG
(CHEMBL2165512)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cncc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-7-5-32(6-8-34)16-17-13-20-22(37-17)24(33-9-11-36-12-10-33)31-23(30-20)19-14-28-15-21-18(19)3-4-29-21/h3-4,13-15,29H,5-12,16H2,1-2H3,(H2,27,35)
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n/an/a 0.670n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043383
PNG
(CHEMBL3355070)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1cnn2CCN(Cc12)c1ccnc2[nH]ccc12
Show InChI InChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043386
PNG
(CHEMBL3355073)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12
Show InChI InChI=1S/C20H26N6O2S/c1-14-12-26-19(13-25(14)18-4-8-22-20-16(18)3-7-21-20)17(11-23-26)15-5-9-24(10-6-15)29(2,27)28/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H,21,22)/t14-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043410
PNG
(CHEMBL3355473)
Show SMILES C[C@@H]1COCCN1c1nc(cc2n(CS(C)(=O)=O)cnc12)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C21H23N5O3S/c1-14-11-29-9-8-26(14)21-20-19(25(12-23-20)13-30(2,27)28)10-18(24-21)15-4-3-5-17-16(15)6-7-22-17/h3-7,10,12,14,22H,8-9,11,13H2,1-2H3/t14-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ATR using ATP substrate measured after 3 hrs


ACS Med Chem Lett 6: 42-6 (2015)


Article DOI: 10.1021/ml500352s
BindingDB Entry DOI: 10.7270/Q2XG9SRM
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50077257
PNG
((4-Isopropyl-phenyl)-carbamic acid (S)-3a-methyl-1...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3NC4NCC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25)/t19?,21-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



National Institute on Aging Intramural Research Program

Curated by ChEMBL


Assay Description
Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma


J Med Chem 42: 1855-61 (1999)


Article DOI: 10.1021/jm980459s
BindingDB Entry DOI: 10.7270/Q22N51GC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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n/an/a 1.10n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of alpha-4-beta-2 nAChR


Bioorg Med Chem Lett 17: 6245-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.026
BindingDB Entry DOI: 10.7270/Q24J0GBN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394913
PNG
(CHEMBL2165509)
Show SMILES Cc1cc2c(cccc2[nH]1)-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1
Show InChI InChI=1S/C28H35N7O2S/c1-18-15-21-20(5-4-6-22(21)30-18)25-31-23-16-19(38-24(23)26(32-25)34-11-13-37-14-12-34)17-33-7-9-35(10-8-33)28(2,3)27(29)36/h4-6,15-16,30H,7-14,17H2,1-3H3,(H2,29,36)
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n/an/a 1.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50234121
PNG
(CHEMBL4069921)
Show SMILES Oc1ccc(CNn2c(SCc3cc(=O)c(O)co3)nnc2-c2ccccc2)c(O)c1
Show InChI InChI=1S/C21H18N4O5S/c26-15-7-6-14(17(27)8-15)10-22-25-20(13-4-2-1-3-5-13)23-24-21(25)31-12-16-9-18(28)19(29)11-30-16/h1-9,11,22,26-27,29H,10,12H2
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n/an/a 1.40n/an/an/an/an/an/a



Hunan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mi...


Bioorg Med Chem Lett 27: 530-532 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.027
BindingDB Entry DOI: 10.7270/Q26M392F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50234127
PNG
(CHEMBL4088997)
Show SMILES Oc1ccccc1CNn1c(SCc2cc(=O)c(O)co2)nnc1-c1ccccc1
Show InChI InChI=1S/C21H18N4O4S/c26-17-9-5-4-8-15(17)11-22-25-20(14-6-2-1-3-7-14)23-24-21(25)30-13-16-10-18(27)19(28)12-29-16/h1-10,12,22,26,28H,11,13H2
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n/an/a 1.5n/an/an/an/an/an/a



Hunan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mi...


Bioorg Med Chem Lett 27: 530-532 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.027
BindingDB Entry DOI: 10.7270/Q26M392F
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50433276
PNG
(CHEMBL2376316)
Show SMILES CCC1(CC)CNc2ccc(cc2C(=O)N1)S(=O)(=O)Nc1ccc(F)cc1F
Show InChI InChI=1S/C19H21F2N3O3S/c1-3-19(4-2)11-22-16-8-6-13(10-14(16)18(25)23-19)28(26,27)24-17-7-5-12(20)9-15(17)21/h5-10,22,24H,3-4,11H2,1-2H3,(H,23,25)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins b...


Bioorg Med Chem Lett 23: 2721-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.084
BindingDB Entry DOI: 10.7270/Q2GB25DM
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50234119
PNG
(CHEMBL4067785)
Show SMILES Oc1ccccc1CNn1c(SCc2cc(=O)c(O)co2)nnc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H17ClN4O4S/c22-15-7-5-13(6-8-15)20-24-25-21(31-12-16-9-18(28)19(29)11-30-16)26(20)23-10-14-3-1-2-4-17(14)27/h1-9,11,23,27,29H,10,12H2
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n/an/a 1.70n/an/an/an/an/an/a



Hunan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mi...


Bioorg Med Chem Lett 27: 530-532 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.027
BindingDB Entry DOI: 10.7270/Q26M392F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394920
PNG
(CHEMBL2165672)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394921
PNG
(CHEMBL2165671)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H33N7O2S/c1-27(2,26(28)35)34-10-8-32(9-11-34)17-18-16-22-23(37-18)25(33-12-14-36-15-13-33)31-24(30-22)20-4-3-5-21-19(20)6-7-29-21/h3-7,16,29H,8-15,17H2,1-2H3,(H2,28,35)
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n/an/a 1.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10616
PNG
((3aS)-3a,8-dimethyl-2H,3H,3aH,8H,8aH-furo[2,3-b]in...)
Show SMILES CCNC(=O)Oc1ccc2N(C)C3OCC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H20N2O3/c1-4-16-14(18)20-10-5-6-12-11(9-10)15(2)7-8-19-13(15)17(12)3/h5-6,9,13H,4,7-8H2,1-3H3,(H,16,18)/t13?,15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50043389
PNG
(CHEMBL3352844)
Show SMILES C[C@@H]1Cn2ncc(C3CCN(CC3)S(C)(=O)=O)c2CN1c1ccnc2[nH]cnc12
Show InChI InChI=1S/C19H25N7O2S/c1-13-10-26-17(11-25(13)16-3-6-20-19-18(16)21-12-22-19)15(9-23-26)14-4-7-24(8-5-14)29(2,27)28/h3,6,9,12-14H,4-5,7-8,10-11H2,1-2H3,(H,20,21,22)/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of ATR (unknown origin) using Avi-tagged protein substrate by alphascreen assay


ACS Med Chem Lett 6: 37-41 (2015)


Article DOI: 10.1021/ml500353p
BindingDB Entry DOI: 10.7270/Q228097V
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10616
PNG
((3aS)-3a,8-dimethyl-2H,3H,3aH,8H,8aH-furo[2,3-b]in...)
Show SMILES CCNC(=O)Oc1ccc2N(C)C3OCC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H20N2O3/c1-4-16-14(18)20-10-5-6-12-11(9-10)15(2)7-8-19-13(15)17(12)3/h5-6,9,13H,4,7-8H2,1-3H3,(H,16,18)/t13?,15-/m0/s1
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National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma Butyrylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114813
PNG
(8-(4'-Bromo-biphenyl-4-yl)-8-oxo-octanoic acid hyd...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C20H22BrNO3/c21-18-13-11-16(12-14-18)15-7-9-17(10-8-15)19(23)5-3-1-2-4-6-20(24)22-25/h7-14,25H,1-6H2,(H,22,24)
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n/an/a 2n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


Eur J Med Chem 44: 2868-76 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.008
BindingDB Entry DOI: 10.7270/Q2HM58HD
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10687
PNG
((-)-N1-norphysostigmine | (3aS)-3a,8-dimethyl-1H,2...)
Show SMILES CNC(=O)Oc1ccc2N(C)C3NCC[C@@]3(C)c2c1
Show InChI InChI=1S/C14H19N3O2/c1-14-6-7-16-12(14)17(3)11-5-4-9(8-10(11)14)19-13(18)15-2/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,18)/t12?,14-/m0/s1
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University of North Carolina at Chapel Hill



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
BindingDB Entry DOI: 10.7270/Q2W0944J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394909
PNG
(CHEMBL2165513)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2ccnc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-9-7-32(8-10-34)16-17-15-20-21(37-17)24(33-11-13-36-14-12-33)31-23(30-20)19-4-6-29-22-18(19)3-5-28-22/h3-6,15H,7-14,16H2,1-2H3,(H2,27,35)(H,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394893
PNG
(CHEMBL2165502)
Show SMILES CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3(C)C)C3COC3)cc2n1
Show InChI InChI=1S/C29H37N7O2S/c1-4-25-30-22-7-5-6-8-24(22)36(25)28-31-23-15-21(39-26(23)27(32-28)33-11-13-37-14-12-33)16-35-10-9-34(19-29(35,2)3)20-17-38-18-20/h5-8,15,20H,4,9-14,16-19H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394903
PNG
(CHEMBL2165492)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(C)sc3ccccc23)CC1
Show InChI InChI=1S/C27H33N5OS2/c1-18-24(21-6-4-5-7-23(21)34-18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-25(22)27(29-26)32-12-14-33-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10681
PNG
((-)-(3aS)-3a-Methyl-1,2,3,3a,8,8a-hexahydropyrrol[...)
Show SMILES CNC(=O)Oc1ccc2NC3NCC[C@@]3(C)c2c1
Show InChI InChI=1S/C13H17N3O2/c1-13-5-6-15-11(13)16-10-4-3-8(7-9(10)13)18-12(17)14-2/h3-4,7,11,15-16H,5-6H2,1-2H3,(H,14,17)/t11?,13-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
BindingDB Entry DOI: 10.7270/Q2W0944J
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50234120
PNG
(CHEMBL4096695)
Show SMILES Oc1ccccc1CNn1c(SCc2cc(=O)c(O)co2)nnc1-c1cccc(Cl)c1
Show InChI InChI=1S/C21H17ClN4O4S/c22-15-6-3-5-13(8-15)20-24-25-21(31-12-16-9-18(28)19(29)11-30-16)26(20)23-10-14-4-1-2-7-17(14)27/h1-9,11,23,27,29H,10,12H2
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n/an/a 2.5n/an/an/an/an/an/a



Hunan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mi...


Bioorg Med Chem Lett 27: 530-532 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.027
BindingDB Entry DOI: 10.7270/Q26M392F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394897
PNG
(CHEMBL2165498)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2c(C)nc3ccccc23)CC1
Show InChI InChI=1S/C26H33N7OS/c1-18-27-21-6-4-5-7-23(21)33(18)26-28-22-16-20(17-31-10-8-19(9-11-31)30(2)3)35-24(22)25(29-26)32-12-14-34-15-13-32/h4-7,16,19H,8-15,17H2,1-3H3
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n/an/a 2.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of PLK-4 (unknown origin)


Eur J Med Chem 95: 35-40 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.020
BindingDB Entry DOI: 10.7270/Q2NG4SBV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10598
PNG
((2S)-2-methyl-5,7-dioxatricyclo[6.4.0.0^{2,6}]dode...)
Show SMILES CCNC(=O)Oc1ccc2OC3OCC[C@@]3(C)c2c1
Show InChI InChI=1S/C14H17NO4/c1-3-15-13(16)18-9-4-5-11-10(8-9)14(2)6-7-17-12(14)19-11/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,16)/t12?,14-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394919
PNG
(CHEMBL2165503)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-8-6-32(7-9-34)16-17-14-21-22(37-17)24(33-10-12-36-13-11-33)30-23(29-21)18-4-3-5-20-19(18)15-28-31-20/h3-5,14-15H,6-13,16H2,1-2H3,(H2,27,35)(H,28,31)
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n/an/a 3.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase


(Homo sapiens (Human))
BDBM50433285
PNG
(CHEMBL2376310)
Show SMILES CCC1(CC)NC(=O)c2cc(ccc2NC1=O)S(=O)(=O)Nc1ccc(F)cc1F
Show InChI InChI=1S/C19H19F2N3O4S/c1-3-19(4-2)18(26)22-15-8-6-12(10-13(15)17(25)23-19)29(27,28)24-16-7-5-11(20)9-14(16)21/h5-10,24H,3-4H2,1-2H3,(H,22,26)(H,23,25)
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n/an/a 3.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MGAT2 expressed in insect cell membrane using 2-oleoyl-sn-glycerol and oleoyl coenzyme A as substrate after 40 mins b...


Bioorg Med Chem Lett 23: 2721-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.084
BindingDB Entry DOI: 10.7270/Q2GB25DM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394915
PNG
(CHEMBL2165507)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(cc3[nH]ccc23)C#N)CC1)C(N)=O
Show InChI InChI=1S/C28H32N8O2S/c1-28(2,27(30)37)36-7-5-34(6-8-36)17-19-15-23-24(39-19)26(35-9-11-38-12-10-35)33-25(32-23)21-13-18(16-29)14-22-20(21)3-4-31-22/h3-4,13-15,31H,5-12,17H2,1-2H3,(H2,30,37)
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n/an/a 3.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394911
PNG
(CHEMBL2165511)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2nccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-9-7-32(8-10-34)16-17-15-20-22(37-17)24(33-11-13-36-14-12-33)31-23(30-20)21-18-3-5-28-19(18)4-6-29-21/h3-6,15,28H,7-14,16H2,1-2H3,(H2,27,35)
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n/an/a 3.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay


J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate preincubated for 1 hr followed by substrate addition measured per milli...


ACS Med Chem Lett 7: 294-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00451
BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50234125
PNG
(CHEMBL4078679)
Show SMILES Cc1ccc(cc1)-c1nnc(SCc2cc(=O)c(O)co2)n1NCc1ccccc1O
Show InChI InChI=1S/C22H20N4O4S/c1-14-6-8-15(9-7-14)21-24-25-22(31-13-17-10-19(28)20(29)12-30-17)26(21)23-11-16-4-2-3-5-18(16)27/h2-10,12,23,27,29H,11,13H2,1H3
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n/an/a 3.80n/an/an/an/an/an/a



Hunan University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mi...


Bioorg Med Chem Lett 27: 530-532 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.027
BindingDB Entry DOI: 10.7270/Q26M392F
More data for this
Ligand-Target Pair
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