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Compile Data Set for Download or QSAR

Found 4737 hits with Last Name = 'liu' and Initial = 'k'   
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
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139926
PNG
(US8901087, 2)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H20N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,8-,9+,10+/m0/s1
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0.0500 -58.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50443101
PNG
(CARIPRAZINE | Cariprazine | RGH-188)
Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)|
Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
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0.0850n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 6480-6515 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00010
BindingDB Entry DOI: 10.7270/Q2PK0JDP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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0.110n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.111n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139933
PNG
(US8901087, 27)
Show SMILES CCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C10H18N2O4S/c1-3-11-10-12-5-6(14)7(15)8(4(2)13)16-9(5)17-10/h4-9,13-15H,3H2,1-2H3,(H,11,12)/t4-,5+,6+,7-,8+,9+/m0/s1
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0.120 -56.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.122n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM177755
PNG
(US9120781, 18)
Show SMILES OC[C@H]1C[C@@H]2OC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCC1 |r,c:6|
Show InChI InChI=1/C11H18N2O4/c14-5-6-4-7-8(10(16)9(6)15)12-11(17-7)13-2-1-3-13/h6-10,14-16H,1-5H2/t6-,7+,8+,9-,10-/s2
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0.130 -56.4n/an/an/an/an/a7.025



Simon Fraser University; Merck Sharp & Dohme Corp.; Alectos Therapeutics Inc.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9120781 (2015)


BindingDB Entry DOI: 10.7270/Q2DZ072S
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139959
PNG
(US8901087, 191)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H14F2N2O4S/c1-12-9-13-2-3(14)4(15)6(5(16)7(10)11)17-8(2)18-9/h2-8,14-16H,1H3,(H,12,13)/t2-,3-,4+,5-,6+,8-/m1/s1
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0.140 -56.2n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM179374
PNG
(US9126957, 10)
Show SMILES C[C@@H](O)[C@@H]1C[C@H]2SC(=N[C@H]2[C@H](O)[C@H]1O)N(C)C |c:7|
Show InChI InChI=1S/C11H20N2O3S/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8-,9+,10+/m1/s1
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0.140 -56.2n/an/an/an/an/a7.025



MERCK SHARP & DOHME CORP.; ALECTOS THERAPEUTICS, INC.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9126957 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HN2
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM314813
PNG
((3aR,5S,6S,7R,7aR)-5-((R)-1-(4- benzylbenzyloxy)-2...)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](OCc3ccc(Cc4ccccc4)cc3)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
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0.160n/an/an/an/an/an/an/an/a



ALECTOS THERAPEUTICS, INC.; MERCK SHARP & DOHME CORP.

US Patent




US Patent US9611275 (2017)


BindingDB Entry DOI: 10.7270/Q2833V4D
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139951
PNG
(US8901087, 95)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H13F3N2O4S/c1-13-8-14-2-3(15)4(16)5(18-7(2)19-8)6(17)9(10,11)12/h2-7,15-17H,1H3,(H,13,14)/t2-,3-,4+,5+,6-,7-/m1/s1
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0.160 -55.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139952
PNG
(US8901087, 97)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H17F3N2O4S/c1-2-3-15-10-16-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,2-3H2,1H3,(H,15,16)/t4-,5-,6+,7+,8-,9-/m1/s1
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0.170 -55.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139925
PNG
(US8901087, 1)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N(C)C |c:7|
Show InChI InChI=1S/C10H18N2O4S/c1-4(13)8-7(15)6(14)5-9(16-8)17-10(11-5)12(2)3/h4-9,13-15H,1-3H3/t4-,5+,6+,7-,8+,9+/m0/s1
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0.170 -55.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139946
PNG
(US8901087, 76)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCC1 |c:7|
Show InChI InChI=1S/C11H18N2O4S/c1-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13-3-2-4-13/h5-10,14-16H,2-4H2,1H3/t5-,6+,7+,8-,9+,10+/m0/s1
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0.180 -55.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM314809
PNG
((3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-((R)-1-meth...)
Show SMILES CO[C@H](C)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N(C)C |c:8|
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0.190n/an/an/an/an/an/an/an/a



ALECTOS THERAPEUTICS, INC.; MERCK SHARP & DOHME CORP.

US Patent




US Patent US9611275 (2017)


BindingDB Entry DOI: 10.7270/Q2833V4D
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM46008
PNG
(US8901087, 96)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H](C(O)C3SCCCS3)[C@@H](COCc3ccccc3)[C@@H]2OCc2ccccc2)S1 |t:3|
Show InChI InChI=1S/C28H36N2O4S3/c1-30(2)28-29-22-24(33-17-20-12-7-4-8-13-20)21(18-32-16-19-10-5-3-6-11-19)25(34-26(22)37-28)23(31)27-35-14-9-15-36-27/h3-8,10-13,21-27,31H,9,14-18H2,1-2H3/t21-,22+,23?,24-,25-,26+/m0/s1
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0.190 -55.5n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.191n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM177758
PNG
(US9120781, 26)
Show SMILES CNC1=N[C@H]2[C@H](C[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:2|
Show InChI InChI=1/C9H16N2O3S/c1-10-9-11-6-5(15-9)2-4(3-12)7(13)8(6)14/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5+,6+,7-,8-/s2
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0.200 -55.4n/an/an/an/an/a7.025



Simon Fraser University; Merck Sharp & Dohme Corp.; Alectos Therapeutics Inc.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9120781 (2015)


BindingDB Entry DOI: 10.7270/Q2DZ072S
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139941
PNG
(US8901087, 63)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C=C)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C11H18N2O4S/c1-4-5(14)9-8(16)7(15)6-10(17-9)18-11(12-6)13(2)3/h4-10,14-16H,1H2,2-3H3/t5-,6+,7+,8-,9+,10+/m0/s1
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US Patent
0.220 -55.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334730
PNG
(3-(Naphthalen-1-ylsulfonyl)-5-(piperazin-1-ylmethy...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(CN3CCNCC3)cc12)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26/h1-9,14,23H,10-13,15H2,(H,24,25)
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0.240n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.243n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM179370
PNG
(US9126957, 6)
Show SMILES CNC1=N[C@H]2[C@H](C[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)O1 |t:2|
Show InChI InChI=1S/C10H18N2O4/c1-4(13)5-3-6-7(9(15)8(5)14)12-10(11-2)16-6/h4-9,13-15H,3H2,1-2H3,(H,11,12)/t4-,5+,6-,7-,8+,9+/m0/s1
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US Patent
0.260 -54.7n/an/an/an/an/a7.025



MERCK SHARP & DOHME CORP.; ALECTOS THERAPEUTICS, INC.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9126957 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HN2
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM179366
PNG
(US9126957, 2)
Show SMILES C[C@H](O)[C@H]1C[C@@H]2OC(=N[C@@H]2[C@@H](O)[C@@H]1O)N(C)C |c:7|
Show InChI InChI=1S/C11H20N2O4/c1-5(14)6-4-7-8(10(16)9(6)15)12-11(17-7)13(2)3/h5-10,14-16H,4H2,1-3H3/t5-,6+,7-,8-,9+,10+/m0/s1
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0.260 -54.7n/an/an/an/an/a7.025



MERCK SHARP & DOHME CORP.; ALECTOS THERAPEUTICS, INC.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9126957 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HN2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.299n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139930
PNG
(US8901087, 11)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C10H15F3N2O4S/c1-15(2)9-14-3-4(16)5(17)6(19-8(3)20-9)7(18)10(11,12)13/h3-8,16-18H,1-2H3/t3-,4-,5+,6+,7-,8-/m1/s1
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US Patent
0.300 -54.4n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336407
PNG
(4-amino-2,6-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5...)
Show SMILES Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
Show InChI InChI=1S/C18H16N6O/c1-9-5-13-15(22-10(2)23-16(13)19)14(6-9)18(25)24-12-7-11-3-4-20-17(11)21-8-12/h3-8H,1-2H3,(H,20,21)(H,24,25)(H2,19,22,23)
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139939
PNG
(US8901087, 57)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@H](C(C)O)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H20N2O4S/c1-4-13(3)11-12-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,4H2,1-3H3/t5?,6-,7-,8+,9-,10-/m1/s1
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0.330 -54.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380320
PNG
(CHEMBL2017653)
Show SMILES Clc1ccc(-c2c(sc(N3CCOCC3)c2C#N)-c2nnc[nH]2)c(Cl)c1 |(13.97,-25.89,;13.2,-24.55,;13.97,-23.21,;13.2,-21.89,;11.67,-21.88,;10.91,-20.55,;11.39,-19.08,;10.14,-18.17,;8.88,-19.08,;7.54,-18.32,;7.53,-16.78,;6.2,-16.02,;4.87,-16.79,;4.88,-18.33,;6.21,-19.1,;9.36,-20.55,;8.46,-21.8,;7.56,-23.05,;12.84,-18.6,;14.09,-19.51,;15.33,-18.61,;14.86,-17.14,;13.32,-17.14,;10.89,-23.21,;9.36,-23.21,;11.66,-24.55,)|
Show InChI InChI=1S/C17H13Cl2N5OS/c18-10-1-2-11(13(19)7-10)14-12(8-20)17(24-3-5-25-6-4-24)26-15(14)16-21-9-22-23-16/h1-2,7,9H,3-6H2,(H,21,22,23)
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0.350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


ACS Med Chem Lett 2: 809-813 (2011)


Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428111
PNG
(CHEMBL2331666 | US8791131, 153)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C24H26N6O3/c1-15-4-5-16(12-25-15)18-6-7-19-22(27-18)23-20(13-26-19)28(2)24(32)30(23)17-8-10-29(11-9-17)21(31)14-33-3/h4-7,12-13,17H,8-11,14H2,1-3H3
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0.377n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428108
PNG
(CHEMBL2331669 | US8791131, 255)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O |r|
Show InChI InChI=1S/C25H25N7O3/c1-14(33)24(34)31-10-8-15(9-11-31)32-23-21(30(2)25(32)35)13-26-20-7-6-18(28-22(20)23)16-4-3-5-19-17(16)12-27-29-19/h3-7,12-15,33H,8-11H2,1-2H3,(H,27,29)/t14-/m0/s1
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0.395n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139931
PNG
(US8901087, 13)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:2|
Show InChI InChI=1S/C9H16N2O4S/c1-3(12)7-6(14)5(13)4-8(15-7)16-9(10-2)11-4/h3-8,12-14H,1-2H3,(H,10,11)/t3-,4+,5+,6-,7+,8+/m0/s1
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0.400 -53.6n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139961
PNG
(US8901087, 211)
Show SMILES CCN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H17F3N2O4S/c1-3-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,3H2,1-2H3/t4-,5-,6+,7+,8-,9-/m1/s1
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0.440 -53.4n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139942
PNG
(US8901087, 65)
Show SMILES CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(C)=C)[C@@H](O)[C@@H]2O)S1 |t:3|
Show InChI InChI=1S/C12H20N2O4S/c1-5(2)7(15)10-9(17)8(16)6-11(18-10)19-12(13-6)14(3)4/h6-11,15-17H,1H2,2-4H3/t6-,7+,8-,9+,10-,11-/m1/s1
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0.450 -53.3n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM314781
PNG
((3aR,5S,6S,7R,7aR)-2- (dimethylamino)-5-((R)-2,2,2...)
Show SMILES COc1c(C)cc(CO[C@H]([C@H]2O[C@@H]3SC(=N[C@@H]3[C@@H](O)[C@@H]2O)N(C)C)C(F)(F)F)cc1C |c:14|
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0.450n/an/an/an/an/an/an/an/a



ALECTOS THERAPEUTICS, INC.; MERCK SHARP & DOHME CORP.

US Patent




US Patent US9611275 (2017)


BindingDB Entry DOI: 10.7270/Q2833V4D
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50443101
PNG
(CARIPRAZINE | Cariprazine | RGH-188)
Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1 |r,wU:6.5,wD:9.9,(-.77,5.69,;.57,4.92,;1.9,5.69,;.57,3.38,;-.77,2.61,;1.9,2.61,;1.9,1.07,;3.23,.3,;3.23,-1.24,;1.9,-2.01,;1.9,-3.55,;3.23,-4.32,;3.23,-5.86,;4.57,-6.63,;4.57,-8.17,;3.23,-8.94,;1.9,-8.17,;1.9,-6.63,;3.23,-10.48,;4.57,-11.25,;4.57,-12.79,;3.23,-13.56,;1.9,-12.79,;.57,-13.56,;1.9,-11.25,;.57,-10.48,;.57,-1.24,;.57,.3,)|
Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
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0.490n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 60: 6480-6515 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00010
BindingDB Entry DOI: 10.7270/Q2PK0JDP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50385670
PNG
(CHEMBL2042399)
Show SMILES C[C@H](C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C21H27FN2O3S/c1-14(16-8-11-19(18(22)12-16)24-28(5,26)27)20(25)23-13-15-6-9-17(10-7-15)21(2,3)4/h6-12,14,24H,13H2,1-5H3,(H,23,25)/t14-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as decrease in capsaicin-induced intracellular 45Ca2+ uptake after 1 hr b...


Bioorg Med Chem 20: 215-24 (2011)


Article DOI: 10.1016/j.bmc.2011.11.008
BindingDB Entry DOI: 10.7270/Q2MG7QJJ
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139948
PNG
(US8901087, 80)
Show SMILES O[C@@H](C=C)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCC1 |c:8|
Show InChI InChI=1S/C12H18N2O4S/c1-2-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-3-5-14/h2,6-11,15-17H,1,3-5H2/t6-,7+,8+,9-,10+,11+/m0/s1
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0.5 -53.1n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336406
PNG
(4-amino-2,6-dimethyl-N-(6-methylpyridin-3-yl)quina...)
Show SMILES Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
Show InChI InChI=1S/C17H17N5O/c1-9-6-13-15(20-11(3)21-16(13)18)14(7-9)17(23)22-12-5-4-10(2)19-8-12/h4-8H,1-3H3,(H,22,23)(H2,18,20,21)
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336405
PNG
(4-amino-2-methyl-N-(6-methylpyridin-3-yl)quinazoli...)
Show SMILES Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
Show InChI InChI=1S/C16H15N5O/c1-9-6-7-11(8-18-9)21-16(22)13-5-3-4-12-14(13)19-10(2)20-15(12)17/h3-8H,1-2H3,(H,21,22)(H2,17,19,20)
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM28574
PNG
(1-sulfonylindazole, 6c | 3-amino-N-[1-(naphthalene...)
Show SMILES NCCC(=O)Nc1ccc2cnn(c2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C20H18N4O3S/c21-11-10-20(25)23-16-9-8-15-13-22-24(18(15)12-16)28(26,27)19-7-3-5-14-4-1-2-6-17(14)19/h1-9,12-13H,10-11,21H2,(H,23,25)
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0.5 -52.6n/an/an/an/an/a7.422



Wyeth Research



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...


Bioorg Med Chem Lett 19: 2413-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.071
BindingDB Entry DOI: 10.7270/Q28K77CF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336410
PNG
(4-amino-N-(6-methoxypyridin-3-yl)-2,6-dimethylquin...)
Show SMILES COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1
Show InChI InChI=1S/C17H17N5O2/c1-9-6-12-15(20-10(2)21-16(12)18)13(7-9)17(23)22-11-4-5-14(24-3)19-8-11/h4-8H,1-3H3,(H,22,23)(H2,18,20,21)
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM177756
PNG
(US9120781, 22)
Show SMILES CN(C)C1=N[C@H]2[C@H](C[C@H](CO)[C@@H](O)[C@@H]2O)S1 |r,t:3|
Show InChI InChI=1/C10H18N2O3S/c1-12(2)10-11-7-6(16-10)3-5(4-13)8(14)9(7)15/h5-9,13-15H,3-4H2,1-2H3/t5-,6+,7+,8-,9-/s2
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0.5 -53.1n/an/an/an/an/a7.025



Simon Fraser University; Merck Sharp & Dohme Corp.; Alectos Therapeutics Inc.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US9120781 (2015)


BindingDB Entry DOI: 10.7270/Q2DZ072S
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM139950
PNG
(US8901087, 91)
Show SMILES C[C@H](O)[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)N1CCCC1 |c:7|
Show InChI InChI=1S/C12H20N2O4S/c1-6(15)10-9(17)8(16)7-11(18-10)19-12(13-7)14-4-2-3-5-14/h6-11,15-17H,2-5H2,1H3/t6-,7+,8+,9-,10+,11+/m0/s1
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0.530 -52.9n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...


US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428113
PNG
(CHEMBL2331663 | US8791131, 172)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)CO)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14-3-4-15(11-24-14)17-5-6-18-21(26-17)22-19(12-25-18)27(2)23(32)29(22)16-7-9-28(10-8-16)20(31)13-30/h3-6,11-12,16,30H,7-10,13H2,1-2H3
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0.532n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428115
PNG
(CHEMBL2331661 | US8791131, 136)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(C)=O)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14(30)28-10-8-16(9-11-28)29-22-19(27(2)23(29)31)13-24-18-6-5-17(26-21(18)22)15-4-7-20(32-3)25-12-15/h4-7,12-13,16H,8-11H2,1-3H3
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0.542n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380313
PNG
(CHEMBL1234354 | US8633204, 286)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCCO)c1=O |r,wU:19.20,wD:22.27,(7.3,4.56,;5.97,5.33,;4.64,4.56,;3.3,5.33,;1.97,4.56,;1.97,3.02,;3.3,2.25,;4.64,3.02,;.64,2.25,;-.7,3.02,;-2.03,2.25,;-3.37,3.02,;-3.37,4.56,;-4.7,2.25,;-4.7,.71,;-6.03,-.06,;-3.37,-.06,;-2.03,.71,;-.7,-.06,;-.7,-1.6,;.64,-2.37,;.64,-3.91,;-.7,-4.68,;-2.03,-3.91,;-2.03,-2.37,;-.7,-6.22,;.64,-6.99,;.64,-8.53,;1.97,-9.3,;.64,.71,;1.97,-.06,)|
Show InChI InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
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0.570n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


ACS Med Chem Lett 2: 809-813 (2011)


Article DOI: 10.1021/ml200126j
BindingDB Entry DOI: 10.7270/Q2DJ5GN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428110
PNG
(CHEMBL2331667 | US8791131, 254)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O
Show InChI InChI=1S/C24H23N7O2/c1-14(32)30-10-8-15(9-11-30)31-23-21(29(2)24(31)33)13-25-20-7-6-18(27-22(20)23)16-4-3-5-19-17(16)12-26-28-19/h3-7,12-13,15H,8-11H2,1-2H3,(H,26,28)
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0.584n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM314796
PNG
((3aR,5S,6S,7R,7aR)-2- (methylamino)-5-((R)-2,2,2- ...)
Show SMILES CNC1=N[C@H]2[C@H](O[C@H]([C@@H](OCc3ccc(CCCF)cc3)C(F)(F)F)[C@@H](O)[C@@H]2O)S1 |t:2|
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US Patent
0.590n/an/an/an/an/an/an/an/a



ALECTOS THERAPEUTICS, INC.; MERCK SHARP & DOHME CORP.

US Patent




US Patent US9611275 (2017)


BindingDB Entry DOI: 10.7270/Q2833V4D
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334734
PNG
(3-(Naphthalen-2-ylsulfonyl)-N-(piperidin-4-yl)-1H-...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(NC3CCNCC3)cc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,19-7-5-15-3-1-2-4-16(15)13-19)22-20-14-18(6-8-21(20)25-26-22)24-17-9-11-23-12-10-17/h1-8,13-14,17,23-24H,9-12H2,(H,25,26)
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0.600n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
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