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Compile Data Set for Download or QSAR

Found 50184 hits with Last Name = 'li' and Initial = 'y'   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093352
PNG
(CHEMBL3586678)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)
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0.00200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093351
PNG
(CHEMBL3585362)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)
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0.00300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093355
PNG
(CHEMBL3586677)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H23F2N7O2S/c1-31-15-6-14(7-23-8-15)29-5-3-16-17(10-29)32-20(26-16)27-19(30)24-4-2-13-9-28(12-25-13)11-18(21)22/h6-9,12,18H,2-5,10-11H2,1H3,(H2,24,26,27,30)
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0.00300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377655
PNG
(CHEMBL260160)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1F)-n1ccccc1=O
Show InChI InChI=1S/C25H17Cl2FN4O4/c1-36-20-11-15(27)10-18(25(35)30-21-8-5-14(26)13-29-21)23(20)31-24(34)17-7-6-16(12-19(17)28)32-9-3-2-4-22(32)33/h2-13H,1H3,(H,31,34)(H,29,30,35)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033532
PNG
(CHEMBL435380 | N-[(3S,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m0/s1
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0.00500n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033536
PNG
(CHEMBL121494 | N-[(3R,4R)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21-,22+/m1/s1
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0.00550n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093356
PNG
(CHEMBL3586676)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCF)cn3)sc2C1
Show InChI InChI=1S/C20H24FN7O2S/c1-30-16-8-15(9-22-10-16)28-6-3-17-18(12-28)31-20(25-17)26-19(29)23-5-2-14-11-27(7-4-21)13-24-14/h8-11,13H,2-7,12H2,1H3,(H2,23,25,26,29)
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0.00600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50199178
PNG
(1-beta-D-ribofuranosyl(3H)pyrimidine-2,4,6-trione ...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(O)cc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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0.00880n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisia uridine 5'-monophosphate synthase


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM50199178
PNG
(1-beta-D-ribofuranosyl(3H)pyrimidine-2,4,6-trione ...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(O)cc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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0.00900 -63.0n/an/an/an/an/an/a25



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisia uridine 5'-monophosphate synthase after overnight incubation at room temperature by VP-ITC microcalorimetry


Bioorg Med Chem 18: 4032-41 (2010)


Article DOI: 10.1016/j.bmc.2010.04.017
BindingDB Entry DOI: 10.7270/Q24T6KBX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093354
PNG
(CHEMBL3586679)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)(F)F)cn3)sc2C1
Show InChI InChI=1S/C20H22F3N7O2S/c1-32-15-6-14(7-24-8-15)30-5-3-16-17(10-30)33-19(27-16)28-18(31)25-4-2-13-9-29(12-26-13)11-20(21,22)23/h6-9,12H,2-5,10-11H2,1H3,(H2,25,27,28,31)
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0.00900n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093395
PNG
(CHEMBL3586674)
Show SMILES CCCn1cnc(CCNC(=O)Nc2nc3CCN(Cc3s2)c2cncc(OC)c2)c1
Show InChI InChI=1S/C21H27N7O2S/c1-3-7-27-12-15(24-14-27)4-6-23-20(29)26-21-25-18-5-8-28(13-19(18)31-21)16-9-17(30-2)11-22-10-16/h9-12,14H,3-8,13H2,1-2H3,(H2,23,25,26,29)
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0.0100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM159
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093417
PNG
(CHEMBL3586672)
Show SMILES CCCOCCNC(=O)Nc1nc2CCN(Cc2s1)c1cncc(OC)c1
Show InChI InChI=1S/C18H25N5O3S/c1-3-7-26-8-5-20-17(24)22-18-21-15-4-6-23(12-16(15)27-18)13-9-14(25-2)11-19-10-13/h9-11H,3-8,12H2,1-2H3,(H2,20,21,22,24)
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0.0110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50033535
PNG
(CHEMBL331883 | N-[(3R,4S)-1-((R)-2-Hydroxy-2-pheny...)
Show SMILES CCC(=O)N([C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377635
PNG
(CHEMBL402980)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)-n1ccccc1=O
Show InChI InChI=1S/C25H18Cl2N4O4/c1-35-20-13-17(27)12-19(25(34)29-21-10-7-16(26)14-28-21)23(20)30-24(33)15-5-8-18(9-6-15)31-11-3-2-4-22(31)32/h2-14H,1H3,(H,30,33)(H,28,29,34)
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0.0130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093437
PNG
(CHEMBL3586668)
Show SMILES COc1cc(cnc1OC)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C20H32O2/c1-19-7-5-14(21)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12-11-22-18(12)20/h12-18,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17+,18+,19+,20+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054184
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(5-methyl-1,...)
Show SMILES Cc1cnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ncc(C)s4)C3=O)c2)s1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-23-44-41(55-27)46-39(52)33-17-9-15-31(19-33)25-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)26-32-16-10-18-34(20-32)40(53)47-42-45-24-28(2)56-42/h3-20,23-24,35-38,50-51H,21-22,25-26H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450717
PNG
(CHEMBL317087)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1Br
Show InChI InChI=1S/C9H10BrClN2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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0.0150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093399
PNG
(CHEMBL3586673)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(cn3)C(C)C)sc2C1
Show InChI InChI=1S/C21H27N7O2S/c1-14(2)28-11-15(24-13-28)4-6-23-20(29)26-21-25-18-5-7-27(12-19(18)31-21)16-8-17(30-3)10-22-9-16/h8-11,13-14H,4-7,12H2,1-3H3,(H2,23,25,26,29)
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0.0160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093434
PNG
(CHEMBL3586670)
Show SMILES COc1cncc(n1)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)/p-2
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0.0170n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50034623
PNG
(CHEMBL38685 | N-((3R,4R)-3-Methyl-1-phenethyl-pipe...)
Show SMILES CCC(=O)N([C@@H]1CCN(CCc2ccccc2)C[C@H]1C)c1ccccc1
Show InChI InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand.


J Med Chem 38: 1547-57 (1995)


BindingDB Entry DOI: 10.7270/Q2GQ6ZDF
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100528
PNG
(CHEMBL3327081)
Show SMILES FC(F)(F)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33)
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<0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100535
PNG
(CHEMBL3327073)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C20H24F7N3O2/c1-3-12(2)16(31)30-10-8-15(9-11-30)29-17(32)28-14-6-4-13(5-7-14)18(21,19(22,23)24)20(25,26)27/h4-7,12,15H,3,8-11H2,1-2H3,(H2,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054180
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(6-methyl-2-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cccc(C)n4)C3=O)c2)n1
Show InChI InChI=1S/C47H46N6O5/c1-31-13-9-23-41(48-31)50-45(56)37-21-11-19-35(25-37)29-52-39(27-33-15-5-3-6-16-33)43(54)44(55)40(28-34-17-7-4-8-18-34)53(47(52)58)30-36-20-12-22-38(26-36)46(57)51-42-24-10-14-32(2)49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054168
PNG
((4alpha,5alpha,6beta,7beta)-3,3'-[Tetrahydro-5,6-d...)
Show SMILES ONC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NO)C2=O)c1
Show InChI InChI=1S/C35H36N4O7/c40-31-29(19-23-9-3-1-4-10-23)38(21-25-13-7-15-27(17-25)33(42)36-45)35(44)39(22-26-14-8-16-28(18-26)34(43)37-46)30(32(31)41)20-24-11-5-2-6-12-24/h1-18,29-32,40-41,45-46H,19-22H2,(H,36,42)(H,37,43)/t29-,30-,31+,32+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450726
PNG
(CHEMBL407258)
Show SMILES Brc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11BrN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450734
PNG
(CHEMBL318869)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccccc1
Show InChI InChI=1S/C15H15ClN2O/c16-15-14(11-4-2-1-3-5-11)8-13(9-18-15)19-10-12-6-7-17-12/h1-5,8-9,12,17H,6-7,10H2/t12-/m0/s1
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0.0220n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450710
PNG
(CHEMBL97555)
Show SMILES Clc1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C9H10Cl2N2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093436
PNG
(CHEMBL3586669)
Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(C)=O)sc2C1
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/p-2/b7-3+,8-4+/t19-,20-/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054181
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-1,...)
Show SMILES Cc1csc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4nc(C)cs4)C3=O)c2)n1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-25-55-41(44-27)46-39(52)33-17-9-15-31(19-33)23-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)24-32-16-10-18-34(20-32)40(53)47-42-45-28(2)26-56-42/h3-20,25-26,35-38,50-51H,21-24H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1 |w:28.33,TLB:4:5:8.9.25:18.19.20,6:5:8.9.25:18.19.20|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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0.0250n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450720
PNG
(CHEMBL94683)
Show SMILES N#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C10H11N3O/c11-4-8-3-10(6-12-5-8)14-7-9-1-2-13-9/h3,5-6,9,13H,1-2,7H2/t9-/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50093353
PNG
(CHEMBL3586680)
Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCO)cn3)sc2C1
Show InChI InChI=1S/C20H25N7O3S/c1-30-16-8-15(9-21-10-16)27-5-3-17-18(12-27)31-20(24-17)25-19(29)22-4-2-14-11-26(6-7-28)13-23-14/h8-11,13,28H,2-7,12H2,1H3,(H2,22,24,25,29)
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0.0250n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method


J Med Chem 58: 5684-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054183
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(4-methyl-2-...)
Show SMILES Cc1ccnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)ccn4)C3=O)c2)c1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-48-41(23-31)50-45(56)37-17-9-15-35(25-37)29-52-39(27-33-11-5-3-6-12-33)43(54)44(55)40(28-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(26-36)46(57)51-42-24-32(2)20-22-49-42/h3-26,39-40,43-44,54-55H,27-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50377637
PNG
(CHEMBL257398)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)-n2ccccc2=O)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H19ClN4O3/c1-16-5-11-21(20(14-16)25(33)29-22-12-8-18(26)15-27-22)28-24(32)17-6-9-19(10-7-17)30-13-3-2-4-23(30)31/h2-15H,1H3,(H,28,32)(H,27,29,33)
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0.0280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
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