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Compile Data Set for Download or QSAR

Found 2666 hits with Last Name = 'zhao' and Initial = 'g'   
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
Mu-type opioid receptor


(MOUSE)
BDBM86416
PNG
(Dmt-d-Arg-Phe-A2pr-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c1-16-11-19(39)12-17(2)20(16)14-21(31)26(41)36-22(9-6-10-35-29(33)34)27(42)37-23(13-18-7-4-3-5-8-18)28(43)38-24(15-30)25(32)40/h3-5,7-8,11-12,21-24,39H,6,9-10,13-15,30-31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H,38,43)(H4,33,34,35)/t21-,22+,23-,24-/m0/s1
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0.0636n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.143n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86416
PNG
(Dmt-d-Arg-Phe-A2pr-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c1-16-11-19(39)12-17(2)20(16)14-21(31)26(41)36-22(9-6-10-35-29(33)34)27(42)37-23(13-18-7-4-3-5-8-18)28(43)38-24(15-30)25(32)40/h3-5,7-8,11-12,21-24,39H,6,9-10,13-15,30-31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H,38,43)(H4,33,34,35)/t21-,22+,23-,24-/m0/s1
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0.145n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85736
PNG
(Dmt-d-Arg-Phe-Orn-NH2 | H-Dmt-D-Arg-Phe-Orn-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-18-14-21(41)15-19(2)22(18)17-23(33)28(43)39-25(11-7-13-37-31(35)36)29(44)40-26(16-20-8-4-3-5-9-20)30(45)38-24(27(34)42)10-6-12-32/h3-5,8-9,14-15,23-26,41H,6-7,10-13,16-17,32-33H2,1-2H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.151n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85736
PNG
(Dmt-d-Arg-Phe-Orn-NH2 | H-Dmt-D-Arg-Phe-Orn-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-18-14-21(41)15-19(2)22(18)17-23(33)28(43)39-25(11-7-13-37-31(35)36)29(44)40-26(16-20-8-4-3-5-9-20)30(45)38-24(27(34)42)10-6-12-32/h3-5,8-9,14-15,23-26,41H,6-7,10-13,16-17,32-33H2,1-2H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.161n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.163n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.172n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86418
PNG
(Dmt-d-Ala-Phe-Phe-NH2)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H39N5O5/c1-19-14-24(38)15-20(2)25(19)18-26(33)31(41)35-21(3)30(40)37-28(17-23-12-8-5-9-13-23)32(42)36-27(29(34)39)16-22-10-6-4-7-11-22/h4-15,21,26-28,38H,16-18,33H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t21-,26+,27+,28+/m1/s1
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0.173n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86418
PNG
(Dmt-d-Ala-Phe-Phe-NH2)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H39N5O5/c1-19-14-24(38)15-20(2)25(19)18-26(33)31(41)35-21(3)30(40)37-28(17-23-12-8-5-9-13-23)32(42)36-27(29(34)39)16-22-10-6-4-7-11-22/h4-15,21,26-28,38H,16-18,33H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t21-,26+,27+,28+/m1/s1
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0.174n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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PubMed
0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129199
PNG
(US8802674, 306)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCC[C@H]2COC)ncc1C(F)(F)F
Show InChI InChI=1S/C21H25F4N5O3/c1-4-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-15(22)13(8-17(16)33-3)19(31)30-7-5-6-12(30)11-32-2/h8-10,12H,4-7,11H2,1-3H3,(H2,26,27,28,29)/t12-/m0/s1
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US Patent
0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129179
PNG
(US8802674, 282)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)NC2CCN(C)CC2)ncc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-24-17-14(20(21,22)23)11-25-19(28-17)27-15-5-4-12(10-16(15)31-3)18(30)26-13-6-8-29(2)9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,26,30)(H2,24,25,27,28)
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US Patent
0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129173
PNG
(US8802674, 276)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCC(CC2)N(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O2/c1-25-18-15(21(22,23)24)12-26-20(28-18)27-16-6-5-13(11-17(16)32-4)19(31)30-9-7-14(8-10-30)29(2)3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,25,26,27,28)
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US Patent
0.800n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398676
PNG
(CHEMBL2178125)
Show SMILES CNc1nc(Nc2cc(OC)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O4/c1-23-16-12(19(20,21)22)10-24-18(26-16)25-13-9-14(29-2)11(8-15(13)30-3)17(28)27-4-6-31-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398668
PNG
(CHEMBL2178134 | US8802674, 256)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398667
PNG
(CHEMBL2178135)
Show SMILES COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(c(NC2CC2)n1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398662
PNG
(CHEMBL2178140)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)NCC(C)(C)O)ncc1C(F)(F)F
Show InChI InChI=1S/C19H23F4N5O3/c1-5-24-15-11(19(21,22)23)8-25-17(28-15)27-13-7-12(20)10(6-14(13)31-4)16(29)26-9-18(2,3)30/h6-8,30H,5,9H2,1-4H3,(H,26,29)(H2,24,25,27,28)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50396148
PNG
(CHEMBL2171745 | US8802674, 50)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2


J Med Chem 55: 5536-45 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50396150
PNG
(CHEMBL2171743)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Br
Show InChI InChI=1S/C17H20BrN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2


J Med Chem 55: 5536-45 (2012)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86258
PNG
(CAS_23552-18-3 | Morphine | NSC_5980)
Show SMILES CN1CCC23C4Oc5c2c(CC1C3C=CC4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
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1n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129180
PNG
(US8802674, 283)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)NC2CCC(F)(F)CC2)ncc1C(F)(F)F
Show InChI InChI=1S/C20H22F5N5O2/c1-26-16-13(20(23,24)25)10-27-18(30-16)29-14-4-3-11(9-15(14)32-2)17(31)28-12-5-7-19(21,22)8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,28,31)(H2,26,27,29,30)
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US Patent
1.10n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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1.18n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86417
PNG
(5-amino-2-{1-[1-[1-amino-2-(4-hydroxyphenyl)ethylc...)
Show SMILES NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c30-14-4-8-22(25(32)40)36-28(43)24(17-18-6-2-1-3-7-18)38-27(42)23(9-5-15-35-29(33)34)37-26(41)21(31)16-19-10-12-20(39)13-11-19/h1-3,6-7,10-13,21-24,39H,4-5,8-9,14-17,30-31H2,(H2,32,40)(H,36,43)(H,37,41)(H,38,42)(H4,33,34,35)/t21-,22-,23+,24-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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1.22n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129200
PNG
(US8802674, 307)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N(CC)CCOC)ncc1C(F)(F)F
Show InChI InChI=1S/C20H25F4N5O3/c1-5-25-17-13(20(22,23)24)11-26-19(28-17)27-15-10-14(21)12(9-16(15)32-4)18(30)29(6-2)7-8-31-3/h9-11H,5-8H2,1-4H3,(H2,25,26,27,28)
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1.40n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129139
PNG
(US8802674, 238)
Show SMILES CCNc1nc(Nc2cc(OC)c(cc2F)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-15(30-2)11(8-13(14)20)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
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1.40n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129047
PNG
(US8802674, 81)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NC2CCC2)n1)C(=O)N1CCOCC1
Show InChI InChI=1S/C20H24ClN5O3/c1-28-17-11-13(19(27)26-7-9-29-10-8-26)5-6-16(17)24-20-22-12-15(21)18(25-20)23-14-3-2-4-14/h5-6,11-12,14H,2-4,7-10H2,1H3,(H2,22,23,24,25)
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1.5n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129167
PNG
(US8802674, 270)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CC(F)(F)C2)ncc1C(F)(F)F
Show InChI InChI=1S/C17H16F5N5O2/c1-23-13-10(17(20,21)22)6-24-15(26-13)25-11-4-3-9(5-12(11)29-2)14(28)27-7-16(18,19)8-27/h3-6H,7-8H2,1-2H3,(H2,23,24,25,26)
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1.5n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129089
PNG
(US8802674, 173)
Show SMILES CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)NC2CCN(C)CC2)ncc1C(F)(F)F
Show InChI InChI=1S/C20H24ClF3N6O2/c1-25-17-13(20(22,23)24)10-26-19(29-17)28-15-9-16(32-3)12(8-14(15)21)18(31)27-11-4-6-30(2)7-5-11/h8-11H,4-7H2,1-3H3,(H,27,31)(H2,25,26,28,29)
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1.5n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50060070
PNG
((S)-2-Amino-N-{(R)-1-[(S)-1-((S)-1-carbamoyl-2-phe...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t19-,24+,25+,26+/m1/s1
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1.53n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129197
PNG
(US8802674, 304)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N(C)CCOC)ncc1C(F)(F)F
Show InChI InChI=1S/C19H23F4N5O3/c1-5-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)31-4)17(29)28(2)6-7-30-3/h8-10H,5-7H2,1-4H3,(H2,24,25,26,27)
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1.60n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129177
PNG
(US8802674, 280)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCC(CC2)OC)ncc1C(F)(F)F
Show InChI InChI=1S/C20H24F3N5O3/c1-24-17-14(20(21,22)23)11-25-19(27-17)26-15-5-4-12(10-16(15)31-3)18(29)28-8-6-13(30-2)7-9-28/h4-5,10-11,13H,6-9H2,1-3H3,(H2,24,25,26,27)
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1.60n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86419
PNG
(CAS_122222 | DALDA | NSC_122222)
Show SMILES NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)
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1.69n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129169
PNG
(US8802674, 272)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CC3CCC(C2)O3)ncc1C(F)(F)F
Show InChI InChI=1S/C20H22F3N5O3/c1-24-17-14(20(21,22)23)8-25-19(27-17)26-15-6-3-11(7-16(15)30-2)18(29)28-9-12-4-5-13(10-28)31-12/h3,6-8,12-13H,4-5,9-10H2,1-2H3,(H2,24,25,26,27)
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1.70n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129175
PNG
(US8802674, 278)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCC(CC2)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C20H21F3N6O2/c1-25-17-14(20(21,22)23)11-26-19(28-17)27-15-4-3-13(9-16(15)31-2)18(30)29-7-5-12(10-24)6-8-29/h3-4,9,11-12H,5-8H2,1-2H3,(H2,25,26,27,28)
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1.70n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129094
PNG
(US8802674, 178)
Show SMILES CNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCC(C2)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C19H18F4N6O2/c1-25-16-12(19(21,22)23)8-26-18(28-16)27-14-6-13(20)11(5-15(14)31-2)17(30)29-4-3-10(7-24)9-29/h5-6,8,10H,3-4,9H2,1-2H3,(H2,25,26,27,28)
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1.80n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129058
PNG
(US8802674, 104)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCCC2CC2)n1)C(=O)N1CCOCC1
Show InChI InChI=1S/C21H26ClN5O3/c1-29-18-12-15(20(28)27-8-10-30-11-9-27)4-5-17(18)25-21-24-13-16(22)19(26-21)23-7-6-14-2-3-14/h4-5,12-14H,2-3,6-11H2,1H3,(H2,23,24,25,26)
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1.80n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129141
PNG
(US8802674, 241)
Show SMILES CCNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-13-5-4-11(14(20)15(13)30-2)17(29)28-6-8-31-9-7-28/h4-5,10H,3,6-9H2,1-2H3,(H2,24,25,26,27)
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1.80n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398675
PNG
(CHEMBL2178126 | US8802674, 296)
Show SMILES CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-14(29-2)10(7-12(13)19)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398677
PNG
(CHEMBL2178124 | US8802674, 292)
Show SMILES CNc1nc(Nc2cc(Cl)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129176
PNG
(US8802674, 279)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCN(CC(F)(F)F)CC2)ncc1C(F)(F)F
Show InChI InChI=1S/C20H22F6N6O2/c1-27-16-13(20(24,25)26)10-28-18(30-16)29-14-4-3-12(9-15(14)34-2)17(33)32-7-5-31(6-8-32)11-19(21,22)23/h3-4,9-10H,5-8,11H2,1-2H3,(H2,27,28,29,30)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50430412
PNG
(CHEMBL2334700)
Show SMILES N[C@@H](C1CCN(CC1)C(=O)c1ccc2cnccc2n1)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N
Show InChI InChI=1S/C22H24N6O2/c23-11-16-9-15-10-19(15)28(16)22(30)20(24)13-4-7-27(8-5-13)21(29)18-2-1-14-12-25-6-3-17(14)26-18/h1-3,6,12-13,15-16,19-20H,4-5,7-10,24H2/t15-,16+,19+,20+/m1/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate


Bioorg Med Chem Lett 23: 1622-5 (2013)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129028
PNG
(US8802674, 53)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)NC(C)C)ncc1Cl
Show InChI InChI=1S/C16H20ClN5O2/c1-9(2)20-15(23)10-5-6-12(13(7-10)24-4)21-16-19-8-11(17)14(18-3)22-16/h5-9H,1-4H3,(H,20,23)(H2,18,19,21,22)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50396150
PNG
(CHEMBL2171743)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1Br
Show InChI InChI=1S/C17H20BrN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129124
PNG
(US8802674, 217)
Show SMILES CNc1nc(Nc2ccc(cc2OC2CC2)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C19H22ClN5O3/c1-21-17-14(20)11-22-19(24-17)23-15-5-2-12(10-16(15)28-13-3-4-13)18(26)25-6-8-27-9-7-25/h2,5,10-11,13H,3-4,6-9H2,1H3,(H2,21,22,23,24)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50396148
PNG
(CHEMBL2171745 | US8802674, 50)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398677
PNG
(CHEMBL2178124 | US8802674, 292)
Show SMILES CNc1nc(Nc2cc(Cl)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398672
PNG
(CHEMBL2178130)
Show SMILES CNc1nc(Nc2cc(C)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O3/c1-11-8-14(25-18-24-10-13(19(20,21)22)16(23-2)26-18)15(29-3)9-12(11)17(28)27-4-6-30-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398665
PNG
(CHEMBL2178137 | US9145402, 15)
Show SMILES CNc1nc(Nc2cc(F)c(cc2OC)S(C)(=O)=O)ncc1C(F)(F)F
Show InChI InChI=1S/C14H14F4N4O3S/c1-19-12-7(14(16,17)18)6-20-13(22-12)21-9-4-8(15)11(26(3,23)24)5-10(9)25-2/h4-6H,1-3H3,(H2,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)

More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129152
PNG
(US8802674, 257)
Show SMILES CCNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O3/c1-3-23-16-13(19(20,21)22)11-24-18(26-16)25-14-5-4-12(10-15(14)29-2)17(28)27-6-8-30-9-7-27/h4-5,10-11H,3,6-9H2,1-2H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


Citation and Details
More data for this
Ligand-Target Pair
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