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Compile Data Set for Download or QSAR

Found 2747 hits with Last Name = 'kim' and Initial = 'c'   
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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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0.0200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.0310 -62.4 4n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



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


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284986
PNG
(CHEMBL55197 | [(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Ben...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C37H46N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32+,33+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088020
PNG
(CHEMBL3427109)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1cccc(C)c1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C29H32F4N4O3S/c1-18-11-13-37(14-12-18)27-22(8-10-25(35-27)29(31,32)33)17-34-28(38)26(20-6-4-5-19(2)15-20)21-7-9-24(23(30)16-21)36-41(3,39)40/h4-10,15-16,18,26,36H,11-14,17H2,1-3H3,(H,34,38)
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0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Cytidine deaminase


(Mus musculus)
BDBM50367349
PNG
(CHEMBL604436)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=NC2C1N=CNCC2O
Show InChI InChI=1S/C11H18N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-11,16-19H,1-2H2,(H,12,13)/t5?,6-,7?,8-,9-,10?,11?/m1/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase


J Med Chem 29: 1374-80 (1986)


Article DOI: 10.1021/jm00158a009
BindingDB Entry DOI: 10.7270/Q26T0N69
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053927
PNG
(7-Methyl-2-phenyl-4-((E)-styryl)-1,4-dihydro-quino...)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)c2cc(C(=O)OCC)c(C)cc2N=C1c1ccccc1
Show InChI InChI=1S/C30H29NO4/c1-4-34-29(32)24-19-25-23(17-16-21-12-8-6-9-13-21)27(30(33)35-5-2)28(22-14-10-7-11-15-22)31-26(25)18-20(24)3/h6-19,23,27H,4-5H2,1-3H3/b17-16+
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0.110n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288943
PNG
(CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
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0.113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.130 -58.7 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



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


J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288941
PNG
((3S,4aS,8aS)-2-((2R,3S)-2-Hydroxy-3-{(R)-2-[2-(5-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-22-27-15-10-11-16-28(27)24-46(33)25-35(48)32(21-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)23-31-29-17-12-18-34(47)30(29)19-20-42-31/h7-9,12-14,17-20,27-28,32-33,35,37,47-48H,10-11,15-16,21-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,28+,32-,33-,35+,37+/m0/s1
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0.151n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288942
PNG
(CHEMBL154692 | {(R)-1-[(1S,2R)-1-Benzyl-3-((3S,4aS...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1
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0.162n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288939
PNG
(CHEMBL345187 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
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0.172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088020
PNG
(CHEMBL3427109)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1cccc(C)c1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C29H32F4N4O3S/c1-18-11-13-37(14-12-18)27-22(8-10-25(35-27)29(31,32)33)17-34-28(38)26(20-6-4-5-19(2)15-20)21-7-9-24(23(30)16-21)36-41(3,39)40/h4-10,15-16,18,26,36H,11-14,17H2,1-3H3,(H,34,38)
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0.25n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B)


(Homo sapiens (Human))
BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...


Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50065757
PNG
((S)-N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c...)
Show SMILES C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m0/s1
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0.362n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00456-9
BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.452n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50065774
PNG
((R)-N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c...)
Show SMILES C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m1/s1
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0.468n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151114
PNG
(CHEMBL3770682)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H28F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h3-17,20,37H,18-19H2,1-2H3,(H,35,39)/t20-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9294
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,29+,32-,33-,34+,35-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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0.560n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50065756
PNG
(CHEMBL317580 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tri...)
Show SMILES Clc1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C27H18ClN5O2/c28-19-13-14-21-20(16-19)25-30-24(22-12-7-15-35-22)32-33(25)27(29-21)31-26(34)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,23H,(H,29,31,34)
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0.586n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053929
PNG
(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
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0.650n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.


J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50053929
PNG
(CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...)
Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
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0.650n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290520
PNG
(((R)-1-{(S)-1-[(2R,3S)-3-(2-tert-Butylsulfamoyl-et...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290520
PNG
(((R)-1-{(S)-1-[(2R,3S)-3-(2-tert-Butylsulfamoyl-et...)
Show SMILES CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C30H43N3O8S2/c1-29(2,3)33-43(38,39)18-17-24-25(41-24)23(19-21-13-9-7-10-14-21)31-27(34)26(30(4,5)42(6,36)37)32-28(35)40-20-22-15-11-8-12-16-22/h7-16,23-26,33H,17-20H2,1-6H3,(H,31,34)(H,32,35)/t23-,24-,25+,26+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50150646
PNG
(CHEMBL3770091)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H26F6N4O5S2/c1-18(20-5-13-26(25(33)15-20)39-46(2,42)43)29(41)37-16-21-6-14-27(30(34,35)36)38-28(21)40(17-19-3-7-22(31)8-4-19)47(44,45)24-11-9-23(32)10-12-24/h3-15,18,39H,16-17H2,1-2H3,(H,37,41)
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0.710n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151119
PNG
(CHEMBL3769821)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27ClF4N4O5S2/c1-19(21-8-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-9-15-27(30(33,34)35)37-28(22)39(18-20-6-4-3-5-7-20)46(43,44)24-12-10-23(31)11-13-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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0.760n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290527
PNG
(CHEMBL86971 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50290527
PNG
(CHEMBL86971 | [(R)-1-((S)-1-{(2R,3S)-3-[2-(Ethyl-i...)
Show SMILES CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C31H45N3O8S2/c1-7-34(22(2)3)44(39,40)19-18-26-27(42-26)25(20-23-14-10-8-11-15-23)32-29(35)28(31(4,5)43(6,37)38)33-30(36)41-21-24-16-12-9-13-17-24/h8-17,22,25-28H,7,18-21H2,1-6H3,(H,32,35)(H,33,36)/t25-,26-,27+,28+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against HIV-1 protease


Bioorg Med Chem Lett 7: 2635-2638 (1997)


Article DOI: 10.1016/S0960-894X(97)10054-3
BindingDB Entry DOI: 10.7270/Q2G44Q84
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088041
PNG
(CHEMBL2442911)
Show SMILES CC(C(=O)NCc1ccc(nc1SC1CCCCC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H27F4N3O3S2/c1-14(15-8-10-19(18(24)12-15)30-35(2,32)33)21(31)28-13-16-9-11-20(23(25,26)27)29-22(16)34-17-6-4-3-5-7-17/h8-12,14,17,30H,3-7,13H2,1-2H3,(H,28,31)
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0.900n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50150058
PNG
(CHEMBL3770670)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H26ClF5N4O5S2/c1-18(20-5-13-26(25(33)15-20)39-46(2,42)43)29(41)37-16-21-6-14-27(30(34,35)36)38-28(21)40(17-19-3-7-22(31)8-4-19)47(44,45)24-11-9-23(32)10-12-24/h3-15,18,39H,16-17H2,1-2H3,(H,37,41)
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0.900n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288947
PNG
(CHEMBL158033 | N*1*-((S)-1-{(2R,3S)-3-[(1-Isopropy...)
Show SMILES CC(C)C(NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C33H41N5O5/c1-19(2)30(20(3)4)38-29(40)18-27-31(43-27)25(16-21-10-6-5-7-11-21)36-33(42)26(17-28(34)39)37-32(41)24-15-14-22-12-8-9-13-23(22)35-24/h5-15,19-20,25-27,30-31H,16-18H2,1-4H3,(H2,34,39)(H,36,42)(H,37,41)(H,38,40)/t25-,26?,27-,31+/m0/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease was determined


Bioorg Med Chem Lett 6: 589-594 (1996)


Article DOI: 10.1016/0960-894X(96)00087-X
BindingDB Entry DOI: 10.7270/Q2FQ9WM4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease


Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088028
PNG
(CHEMBL3425527)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1ccc(C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C29H32F4N4O3S/c1-18-4-6-20(7-5-18)26(21-8-10-24(23(30)16-21)36-41(3,39)40)28(38)34-17-22-9-11-25(29(31,32)33)35-27(22)37-14-12-19(2)13-15-37/h4-11,16,19,26,36H,12-15,17H2,1-3H3,(H,34,38)
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1.10n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity for rat Adenosine A3 receptor in CHO cells using [125I]iodo-AB-MECA


J Med Chem 46: 3775-7 (2003)


Article DOI: 10.1021/jm034098e
BindingDB Entry DOI: 10.7270/Q2W959XH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50065775
PNG
(5-Amino-pentanoic acid (9-chloro-2-furan-2-yl-[1,2...)
Show SMILES NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H17ClN6O2/c19-11-6-7-13-12(10-11)17-23-16(14-4-3-9-27-14)24-25(17)18(21-13)22-15(26)5-1-2-8-20/h3-4,6-7,9-10H,1-2,5,8,20H2,(H,21,22,26)
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1.13n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50065771
PNG
(4-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]qui...)
Show SMILES OC(=O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H14ClN5O4/c19-10-6-7-12-11(9-10)17-22-16(13-3-2-8-28-13)23-24(17)18(20-12)21-14(25)4-1-5-15(26)27/h2-3,6-9H,1,4-5H2,(H,26,27)(H,20,21,25)
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1.15n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A1 receptor in rat brain membrane in presence of [3H]-R-PIA radioligand.


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088036
PNG
(CHEMBL3427101)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C28H30F4N4O3S/c1-18-12-14-36(15-13-18)26-21(9-11-24(34-26)28(30,31)32)17-33-27(37)25(19-6-4-3-5-7-19)20-8-10-23(22(29)16-20)35-40(2,38)39/h3-11,16,18,25,35H,12-15,17H2,1-2H3,(H,33,37)
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid sc...


Bioorg Med Chem Lett 26: 3603-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.010
BindingDB Entry DOI: 10.7270/Q2QC05FT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50151123
PNG
(CHEMBL3769673)
Show SMILES CC(C(=O)NCc1ccc(nc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C30H27ClF4N4O5S2/c1-19(21-10-14-26(25(32)16-21)38-45(2,41)42)29(40)36-17-22-11-15-27(30(33,34)35)37-28(22)39(18-20-8-12-23(31)13-9-20)46(43,44)24-6-4-3-5-7-24/h3-16,19,38H,17-18H2,1-2H3,(H,36,40)
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1.30n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis


Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50053936
PNG
(4-Amino-N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1...)
Show SMILES NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C17H15ClN6O2/c18-10-5-6-12-11(9-10)16-22-15(13-3-2-8-26-13)23-24(16)17(20-12)21-14(25)4-1-7-19/h2-3,5-6,8-9H,1,4,7,19H2,(H,20,21,25)
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1.38n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680


J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086173
PNG
(CHEMBL17002 | N-(4-Acetyl-phenyl)-2-[4-(2,6-dioxo-...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
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1.39n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086168
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-3-14-29-23-21(24(32)30(15-4-2)25(29)33)27-22(28-23)17-10-12-19(13-11-17)34-16-20(31)26-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,27,28)
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1.48n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086167
PNG
(2-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C25H26N6O6/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)37-15-20(32)26-17-7-9-18(10-8-17)31(35)36/h5-12H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)
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1.52n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50088040
PNG
(CHEMBL3427096)
Show SMILES CCC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H30F4N4O3S/c1-4-18(16-5-7-20(19(25)13-16)31-36(3,34)35)23(33)29-14-17-6-8-21(24(26,27)28)30-22(17)32-11-9-15(2)10-12-32/h5-8,13,15,18,31H,4,9-12,14H2,1-3H3,(H,29,33)
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1.60n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay


Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
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