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Compile Data Set for Download or QSAR

Found 1848 hits with Last Name = 'iso' 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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480930
PNG
(CHEMBL584130 | KNI-814)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H39N3O5S/c1-20-11-9-12-21(2)25(20)18-34-31(40)29-33(4,5)42-19-36(29)32(41)28(38)26(17-23-13-7-6-8-14-23)35-30(39)24-15-10-16-27(37)22(24)3/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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0.00240n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)

More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50288366
PNG
(CHEMBL300891 | KNI-764)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM719
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1
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0.0880 -59.7n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323472
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-aminoethyl)(ethyl)amino...)
Show SMILES CCN(CCN)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1
Show InChI InChI=1S/C39H51N5O6S/c1-6-43(17-16-40)28-18-24(2)35(25(3)19-28)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,45,47H,6,16-17,20-23,40H2,1-5H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50491838
PNG
(CHEMBL2387185)
Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC(C)(C)c2ccccc2)c1=O
Show InChI InChI=1S/C25H34N2O2/c1-4-5-17-27-22-16-12-7-6-9-13-19(22)18-21(24(27)29)23(28)26-25(2,3)20-14-10-8-11-15-20/h8,10-11,14-15,18H,4-7,9,12-13,16-17H2,1-3H3,(H,26,28)
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0.100n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323469
PNG
((R)-3-((2S,3S)-3-(2-(4-((2-(dimethylamino)ethyl)(m...)
Show SMILES CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1
Show InChI InChI=1S/C40H53N5O6S/c1-25-19-29(44(7)18-17-43(5)6)20-26(2)36(25)51-23-33(47)41-31(21-27-13-9-8-10-14-27)35(48)39(50)45-24-52-40(3,4)37(45)38(49)42-34-30-16-12-11-15-28(30)22-32(34)46/h8-16,19-20,31-32,34-35,37,46,48H,17-18,21-24H2,1-7H3,(H,41,47)(H,42,49)/t31-,32+,34-,35-,37+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50289410
PNG
(CHEMBL26544 | Peptidic phenyl ketoether analogue)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C30H33N3O7/c1-18(2)27(33-29(38)22-14-13-20-9-7-8-10-21(20)15-22)30(39)31-19(3)28(37)32-24(16-26(35)36)25(34)17-40-23-11-5-4-6-12-23/h4-15,18-19,24,27H,16-17H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)/t19-,24?,27-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289397
PNG
(3-[(1-{3-Methyl-2-[(naphthalene-2-carbonyl)-amino]...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C33H37N3O7/c1-21(2)30(35-31(40)24-16-15-22-10-6-7-11-23(22)18-24)33(42)36-17-9-8-14-27(36)32(41)34-26(19-29(38)39)28(37)20-43-25-12-4-3-5-13-25/h3-7,10-13,15-16,18,21,26-27,30H,8-9,14,17,19-20H2,1-2H3,(H,34,41)(H,35,40)(H,38,39)/t26?,27-,30-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM718
PNG
((4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formam...)
Show SMILES CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
Show InChI InChI=1S/C33H39N3O5S/c1-5-24-25(16-11-17-27(24)37)30(39)35-26(18-22-13-7-6-8-14-22)28(38)32(41)36-20-42-33(3,4)29(36)31(40)34-19-23-15-10-9-12-21(23)2/h6-17,26,28-29,37-38H,5,18-20H2,1-4H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1
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0.160 -58.2n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121729
PNG
(CHEMBL368169 | KNI-1167 | N-[(S)-3-[N-Benzyl-N'-(3...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C33H33N3O6/c1-21-25(15-9-17-28(21)37)31(40)34-27(19-23-11-5-3-6-12-23)30(39)33(42)36(20-24-13-7-4-8-14-24)35-32(41)26-16-10-18-29(38)22(26)2/h3-18,27,30,37-39H,19-20H2,1-2H3,(H,34,40)(H,35,41)/t27-,30+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00848-x
BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480931
PNG
(CHEMBL575512 | KNI-1614)
Show SMILES CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C28H35N3O5S/c1-17(2)15-29-26(35)24-28(4,5)37-16-31(24)27(36)23(33)21(14-19-10-7-6-8-11-19)30-25(34)20-12-9-13-22(32)18(20)3/h6-13,21,23-24,32-33H,1,14-16H2,2-5H3,(H,29,35)(H,30,34)/t21-,23-,24+/m0/s1
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0.190n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289398
PNG
(CHEMBL553107 | Peptidic phenyl ketoether analogue)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C32H35N3O7/c1-20(2)29(34-30(39)23-15-14-21-9-6-7-10-22(21)17-23)32(41)35-16-8-13-26(35)31(40)33-25(18-28(37)38)27(36)19-42-24-11-4-3-5-12-24/h3-7,9-12,14-15,17,20,25-26,29H,8,13,16,18-19H2,1-2H3,(H,33,40)(H,34,39)(H,37,38)/t25?,26-,29-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50491839
PNG
(CHEMBL2387183)
Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC2CCCCC2)c1=O
Show InChI InChI=1S/C22H34N2O2/c1-2-3-15-24-20-14-10-5-4-7-11-17(20)16-19(22(24)26)21(25)23-18-12-8-6-9-13-18/h16,18H,2-15H2,1H3,(H,23,25)
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0.200n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209553
PNG
((R)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl...)
Show SMILES CSC[C@H](NC(=O)Cc1ccccc1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C38H46N4O6S2/c1-23-12-8-9-15-25(23)20-31(44)39-29(21-49-4)35(46)40-28(18-24-13-6-5-7-14-24)33(45)37(48)42-22-50-38(2,3)34(42)36(47)41-32-27-17-11-10-16-26(27)19-30(32)43/h5-17,28-30,32-34,43,45H,18-22H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)/t28-,29-,30+,32-,33-,34+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 17: 3048-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.052
BindingDB Entry DOI: 10.7270/Q2J102VZ
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226128
PNG
(CHEMBL2093893)
Show SMILES Cl.CO\C(O)=C1\[C@@H](C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,31H,12-13,15-16H2,1-3H3;1H/b26-23+;/t22-,25-;/m0./s1
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0.205n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.25n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121730
PNG
(CHEMBL366433 | {1-[(S)-3-{N-Benzyl-N'-[2-(2,6-dime...)
Show SMILES CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
Show InChI InChI=1S/C42H45N5O7S/c1-28-12-10-13-29(2)39(28)53-26-37(48)46-47(24-31-16-8-5-9-17-31)41(51)38(49)35(22-30-14-6-4-7-15-30)44-40(50)36(27-55-3)45-42(52)54-25-33-19-11-18-32-23-43-21-20-34(32)33/h4-21,23,35-36,38,49H,22,24-27H2,1-3H3,(H,44,50)(H,45,52)(H,46,48)/t35-,36-,38-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00848-x
BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM717
PNG
((4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydro...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C31H34ClN3O5S/c1-19-22(13-9-15-25(19)36)28(38)34-24(16-20-10-5-4-6-11-20)26(37)30(40)35-18-41-31(2,3)27(35)29(39)33-17-21-12-7-8-14-23(21)32/h4-15,24,26-27,36-37H,16-18H2,1-3H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1
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0.290 -56.6n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM580
PNG
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
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0.330 -56.3n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50068972
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27-,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181745
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]benzonitrile | CH...)
Show SMILES Cc1nc(cs1)C#Cc1cccc(c1)C#N
Show InChI InChI=1S/C13H8N2S/c1-10-15-13(9-16-10)6-5-11-3-2-4-12(7-11)8-14/h2-4,7,9H,1H3
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0.370n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121732
PNG
(CHEMBL172850 | {1-[(S)-3-[N-Benzyl-N'-(3-hydroxy-2...)
Show SMILES CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C40H41N5O7S/c1-26-31(17-10-18-35(26)46)37(48)44-45(23-28-13-7-4-8-14-28)39(50)36(47)33(21-27-11-5-3-6-12-27)42-38(49)34(25-53-2)43-40(51)52-24-30-16-9-15-29-22-41-20-19-32(29)30/h3-20,22,33-34,36,46-47H,21,23-25H2,1-2H3,(H,42,49)(H,43,51)(H,44,48)/t33-,34-,36-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


Bioorg Med Chem Lett 13: 93-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00848-x
BindingDB Entry DOI: 10.7270/Q2N29W9D
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50226129
PNG
(CHEMBL1314450)
Show SMILES COC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1
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0.499n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem 16: 10049-60 (2008)


Article DOI: 10.1016/j.bmc.2008.10.011
BindingDB Entry DOI: 10.7270/Q2G160PJ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 17: 3048-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.052
BindingDB Entry DOI: 10.7270/Q2J102VZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50209559
PNG
((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323470
PNG
((R)-3-((2S,3S)-3-(2-(4-(2-(ethylamino)ethylamino)-...)
Show SMILES CCNCCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1
Show InChI InChI=1S/C39H51N5O6S/c1-6-40-16-17-41-28-18-24(2)35(25(3)19-28)50-22-32(46)42-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(4,5)36(44)37(48)43-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40-41,45,47H,6,16-17,20-23H2,1-5H3,(H,42,46)(H,43,48)/t30-,31+,33-,34-,36+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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0.710n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGluR5 in rat brain membranes


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM579
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(2R)-2-[...)
Show SMILES CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
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0.740 -54.2n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50068954
PNG
((S)-5-Butylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H34N4O6/c1-3-5-14-30-18-25(34)23(17-26(35)36)32-28(38)24(4-2)33-15-8-11-22(29(33)39)31-27(37)21-13-12-19-9-6-7-10-20(19)16-21/h6-13,15-16,23-24,30H,3-5,14,17-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t23-,24?/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50480929
PNG
(CHEMBL573975 | KNI-1689)
Show SMILES CC(=C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cc(N)cc1C
Show InChI InChI=1S/C30H40N4O5S/c1-18(2)15-32-28(37)27-30(5,6)40-17-34(27)29(38)25(36)23(14-21-10-8-7-9-11-21)33-24(35)16-39-26-19(3)12-22(31)13-20(26)4/h7-13,23,25,27,36H,1,14-17,31H2,2-6H3,(H,32,37)(H,33,35)/t23-,25-,27+/m0/s1
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0.830n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease after 15 mins by fluorescence assay


J Med Chem 52: 7604-17 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-dependent L-type calcium channel subunit alpha-1S


(Rattus norvegicus)
BDBM50101815
PNG
(CHEBI:7550 | NICARDIPINE | Nicardipine)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
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0.840n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain cortex homogenate


J Med Chem 29: 2504-11 (1986)


Article DOI: 10.1021/jm00162a013
BindingDB Entry DOI: 10.7270/Q2QF8W3R
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068949
PNG
((S)-5-Hexylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H38N4O6/c1-3-5-6-9-16-32-20-27(36)25(19-28(37)38)34-30(40)26(4-2)35-17-10-13-24(31(35)41)33-29(39)23-15-14-21-11-7-8-12-22(21)18-23/h7-8,10-15,17-18,25-26,32H,3-6,9,16,19-20H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26?/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50491833
PNG
(CHEMBL2387178)
Show SMILES CC(C)CCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O
Show InChI InChI=1S/C24H32N2O2/c1-18(2)14-15-26-22-13-9-4-3-8-12-20(22)16-21(24(26)28)23(27)25-17-19-10-6-5-7-11-19/h5-7,10-11,16,18H,3-4,8-9,12-15,17H2,1-2H3,(H,25,27)
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0.900n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50001073
PNG
(CHEMBL3236067)
Show SMILES Cc1cc(NC(=O)CCCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H51N5O7S/c1-24-18-28(42-32(47)16-10-11-17-41)19-25(2)36(24)52-22-33(48)43-30(20-26-12-6-5-7-13-26)35(49)39(51)45-23-53-40(3,4)37(45)38(50)44-34-29-15-9-8-14-27(29)21-31(34)46/h5-9,12-15,18-19,30-31,34-35,37,46,49H,10-11,16-17,20-23,41H2,1-4H3,(H,42,47)(H,43,48)(H,44,50)/t30-,31+,34-,35-,37+/m0/s1
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1n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 24: 1698-701 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50491838
PNG
(CHEMBL2387185)
Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NC(C)(C)c2ccccc2)c1=O
Show InChI InChI=1S/C25H34N2O2/c1-4-5-17-27-22-16-12-7-6-9-13-19(22)18-21(24(27)29)23(28)26-25(2,3)20-14-10-8-11-15-20/h8,10-11,14-15,18H,4-7,9,12-13,16-17H2,1-3H3,(H,26,28)
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1n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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1.00n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells


J Med Chem 49: 1080-100 (2006)


Article DOI: 10.1021/jm050570f
BindingDB Entry DOI: 10.7270/Q27S7NC5
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50001072
PNG
(CHEMBL3236066)
Show SMILES Cc1cc(NC(=O)CCCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H49N5O7S/c1-23-17-27(41-31(46)15-10-16-40)18-24(2)35(23)51-21-32(47)42-29(19-25-11-6-5-7-12-25)34(48)38(50)44-22-52-39(3,4)36(44)37(49)43-33-28-14-9-8-13-26(28)20-30(33)45/h5-9,11-14,17-18,29-30,33-34,36,45,48H,10,15-16,19-22,40H2,1-4H3,(H,41,46)(H,42,47)(H,43,49)/t29-,30+,33-,34-,36+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 24: 1698-701 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289405
PNG
(CHEMBL2371932 | Peptidic phenyl ketoether analogue)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C30H38N4O9/c1-17(2)27(34-29(41)24(32-19(4)35)14-20-10-12-21(36)13-11-20)30(42)31-18(3)28(40)33-23(15-26(38)39)25(37)16-43-22-8-6-5-7-9-22/h5-13,17-18,23-24,27,36H,14-16H2,1-4H3,(H,31,42)(H,32,35)(H,33,40)(H,34,41)(H,38,39)/t18-,23-,24-,27-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50323468
PNG
((R)-3-((2S,3S)-3-(2-(2,6-dimethyl-4-(methyl(2-(met...)
Show SMILES CNCCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1
Show InChI InChI=1S/C39H51N5O6S/c1-24-18-28(43(6)17-16-40-5)19-25(2)35(24)50-22-32(46)41-30(20-26-12-8-7-9-13-26)34(47)38(49)44-23-51-39(3,4)36(44)37(48)42-33-29-15-11-10-14-27(29)21-31(33)45/h7-15,18-19,30-31,33-34,36,40,45,47H,16-17,20-23H2,1-6H3,(H,41,46)(H,42,48)/t30-,31+,33-,34-,36+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068950
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H36N4O6/c1-2-29(33(43)37-28(21-31(40)41)30(39)22-35-18-8-12-23-10-4-3-5-11-23)38-19-9-15-27(34(38)44)36-32(42)26-17-16-24-13-6-7-14-25(24)20-26/h3-7,9-11,13-17,19-20,28-29,35H,2,8,12,18,21-22H2,1H3,(H,36,42)(H,37,43)(H,40,41)/t28-,29?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50001070
PNG
(CHEMBL3236064)
Show SMILES Cc1cc(NC(=O)CN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H45N5O7S/c1-21-14-25(39-29(44)18-38)15-22(2)33(21)49-19-30(45)40-27(16-23-10-6-5-7-11-23)32(46)36(48)42-20-50-37(3,4)34(42)35(47)41-31-26-13-9-8-12-24(26)17-28(31)43/h5-15,27-28,31-32,34,43,46H,16-20,38H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)/t27-,28+,31-,32-,34+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 24: 1698-701 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50084633
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-27-14-5-2-6-15-27)29(21-31(40)41)37-34(43)32(24-11-3-1-4-12-24)38-19-9-16-28(35(38)44)36-33(42)26-18-17-23-10-7-8-13-25(23)20-26/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM712
PNG
((4R)-N-tert-butyl-3-[(2S,3S)-3-[2-(2,6-dimethylphe...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H41N3O5S/c1-19-12-11-13-20(2)25(19)38-17-23(34)31-22(16-21-14-9-8-10-15-21)24(35)28(37)33-18-39-30(6,7)26(33)27(36)32-29(3,4)5/h8-15,22,24,26,35H,16-18H2,1-7H3,(H,31,34)(H,32,36)/t22-,24-,26+/m0/s1
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1.40 -52.6n/an/an/an/an/a6.037



Japan Energy Corporation



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Substrates and cleavage fragments...


J Med Chem 42: 1789-802 (1999)


Article DOI: 10.1021/jm980637h
BindingDB Entry DOI: 10.7270/Q2MG7MP3
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289402
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H29N3O7/c1-2-26(30(39)33-25(18-28(36)37)27(35)19-41-23-11-4-3-5-12-23)34-16-8-13-24(31(34)40)32-29(38)22-15-14-20-9-6-7-10-21(20)17-22/h3-17,25-26H,2,18-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289412
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CC=C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C32H29N3O7/c1-2-9-27(31(40)34-26(19-29(37)38)28(36)20-42-24-12-4-3-5-13-24)35-17-8-14-25(32(35)41)33-30(39)23-16-15-21-10-6-7-11-22(21)18-23/h2-8,10-18,26-27H,1,9,19-20H2,(H,33,39)(H,34,40)(H,37,38)/t26-,27?/m0/s1
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50491842
PNG
(CHEMBL2387078)
Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NCc2ccccc2)c1=O
Show InChI InChI=1S/C23H30N2O2/c1-2-3-15-25-21-14-10-5-4-9-13-19(21)16-20(23(25)27)22(26)24-17-18-11-7-6-8-12-18/h6-8,11-12,16H,2-5,9-10,13-15,17H2,1H3,(H,24,26)
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1.5n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50491840
PNG
(CHEMBL2387186)
Show SMILES CCCCn1c2CCCCCCc2cc(C(=O)NCCc2ccccc2)c1=O
Show InChI InChI=1S/C24H32N2O2/c1-2-3-17-26-22-14-10-5-4-9-13-20(22)18-21(24(26)28)23(27)25-16-15-19-11-7-6-8-12-19/h6-8,11-12,18H,2-5,9-10,13-17H2,1H3,(H,25,27)
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1.60n/an/an/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55,940 from human CB2 receptor expressed in CHO cell membranes


Bioorg Med Chem 21: 3154-63 (2013)

More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50001069
PNG
(CHEMBL3236063)
Show SMILES Cc1cc(NCc2ccnc3ccccc23)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C45H49N5O6S/c1-27-20-32(47-24-31-18-19-46-35-17-11-10-15-33(31)35)21-28(2)41(27)56-25-38(52)48-36(22-29-12-6-5-7-13-29)40(53)44(55)50-26-57-45(3,4)42(50)43(54)49-39-34-16-9-8-14-30(34)23-37(39)51/h5-21,36-37,39-40,42,47,51,53H,22-26H2,1-4H3,(H,48,52)(H,49,54)/t36-,37+,39-,40-,42+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 24: 1698-701 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50091577
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-25-15-5-2-6-16-25)29(21-31(40)41)37-34(43)32(24-12-3-1-4-13-24)38-20-10-19-28(35(38)44)36-33(42)27-18-9-14-23-11-7-8-17-26(23)27/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
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