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Compile Data Set for Download or QSAR

Found 222 hits with Last Name = 'chen' and Initial = 'sc'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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2n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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5.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015426
PNG
(CHEMBL4070750)
Show SMILES Cc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C14H13N3O4S/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3
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6.5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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31n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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36n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008003
PNG
(CHEMBL4065924)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C43H54N8O8S/c1-26-14-8-10-18-30(26)50-41(60)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(58)59-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t32-,33?,34?,35?/m0/s1
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54n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055967
PNG
(CHEMBL3325714)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Br)cc1Br
Show InChI InChI=1S/C16H16Br2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(17)6-11(12)18/h4-6H,7-8H2,1-3H3
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470n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055966
PNG
(CHEMBL3325715)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Cl)cc1Br
Show InChI InChI=1S/C16H16BrClN2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(18)6-11(12)17/h4-6H,7-8H2,1-3H3
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610n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055965
PNG
(CHEMBL3325716)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C)cc1Br
Show InChI InChI=1S/C17H19BrN2O/c1-10-5-6-13(12(18)7-10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3
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740n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055969
PNG
(CHEMBL3325719)
Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(Cl)cc2Cl)C2CC2)C(=O)C1
Show InChI InChI=1S/C18H18Cl2N2O/c1-18(2)8-14-16(15(23)9-18)17(10-3-4-10)21-22(14)13-6-5-11(19)7-12(13)20/h5-7,10H,3-4,8-9H2,1-2H3
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1.30E+3n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055973
PNG
(CHEMBL3325707)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C)cc1C
Show InChI InChI=1S/C18H22N2O/c1-11-6-7-14(12(2)8-11)20-15-9-18(4,5)10-16(21)17(15)13(3)19-20/h6-8H,9-10H2,1-5H3
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3.93E+3n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055964
PNG
(CHEMBL3325841)
Show SMILES Cc1nn(c2CC(C)(C)CC(O)c12)-c1ccc(Br)cc1Br
Show InChI InChI=1/C16H18Br2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(17)6-11(12)18/h4-6,14,21H,7-8H2,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50055972
PNG
(CHEMBL3325710)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Cl)cc1C
Show InChI InChI=1S/C17H19ClN2O/c1-10-7-12(18)5-6-13(10)20-14-8-17(3,4)9-15(21)16(14)11(2)19-20/h5-7H,8-9H2,1-4H3
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>1.00E+5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21008
PNG
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins b...


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human delta opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins b...


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 30 mins by H...


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359218
PNG
(CHEMBL1923313)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H26F2N6O/c1-4-35-27(38)24-26(37-17-29(2,3)34-28(35)37)36(16-18-10-12-21(30)22(31)14-18)25(33-24)20-11-13-23(32-15-20)19-8-6-5-7-9-19/h5-15H,4,16-17H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344933
PNG
((R)-5-ethyl-2-(4-fluorophenyl)-7-isopropyl-1-(3,4,...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2cc(F)c(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H23F4N5O/c1-4-32-24(35)21-23(34-12-19(13(2)3)30-25(32)34)33(11-14-9-17(27)20(29)18(28)10-14)22(31-21)15-5-7-16(26)8-6-15/h5-10,13,19H,4,11-12H2,1-3H3/t19-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359221
PNG
(CHEMBL1923316)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(C)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-9-11-22(31)23(32)14-19)26(34-25)21-10-12-24(33-15-21)20-8-6-7-18(2)13-20/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344920
PNG
((R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(OC(F)(F)F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C26H24F5N5O2/c1-4-34-24(37)21-23(36-13-20(14(2)3)32-25(34)36)35(12-15-5-10-18(27)19(28)11-15)22(33-21)16-6-8-17(9-7-16)38-26(29,30)31/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359223
PNG
(CHEMBL1923318)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3cccc(F)c3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-8-10-21(31)22(32)12-17)25(34-24)19-9-11-23(33-14-19)18-6-5-7-20(30)13-18/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344903
PNG
((R)-1-(3,4-difluorobenzyl)-2-(6-(3,3-difluoropiper...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3CCCC(F)(F)C3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-15-23(17(2)3)36-29(39)41)40(14-18-6-8-20(31)21(32)12-18)25(37-24)19-7-9-22(35-13-19)27(42)38-11-5-10-30(33,34)16-38/h6-9,12-13,17,23H,4-5,10-11,14-16H2,1-3H3/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344937
PNG
((R)-1-(3,4-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-15-5-10-18(27)19(28)11-15)22(30-21)16-6-8-17(26)9-7-16/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344914
PNG
((R)-1-(3,4-difluorobenzyl)-5-ethyl-2-(6-fluoropyri...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)nc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C24H23F3N6O/c1-4-31-23(34)20-22(33-12-18(13(2)3)29-24(31)33)32(11-14-5-7-16(25)17(26)9-14)21(30-20)15-6-8-19(27)28-10-15/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344936
PNG
((R)-1-(2,4-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)cc2F)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-16-7-10-18(27)11-19(16)28)22(30-21)15-5-8-17(26)9-6-15/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344934
PNG
((R)-1-(3,5-difluorobenzyl)-5-ethyl-2-(4-fluorophen...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2cc(F)cc(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H24F3N5O/c1-4-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-15-9-18(27)11-19(28)10-15)22(30-21)16-5-7-17(26)8-6-16/h5-11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359225
PNG
(CHEMBL1923320)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(C)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O/c1-5-36-28(39)25-27(38-17-30(3,4)35-29(36)38)37(16-19-8-12-22(31)23(32)14-19)26(34-25)21-11-13-24(33-15-21)20-9-6-18(2)7-10-20/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344918
PNG
((R)-4-(1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(cc3)C#N)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C26H24F2N6O/c1-4-32-25(35)22-24(34-14-21(15(2)3)30-26(32)34)33(13-17-7-10-19(27)20(28)11-17)23(31-22)18-8-5-16(12-29)6-9-18/h5-11,15,21H,4,13-14H2,1-3H3/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50003238
PNG
(CHEMBL4082299)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19-,20-,22?/m0/s1
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Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344913
PNG
((R)-5-(1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C#N)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H23F2N7O/c1-4-32-24(35)21-23(34-13-20(14(2)3)30-25(32)34)33(12-15-5-8-18(26)19(27)9-15)22(31-21)16-6-7-17(10-28)29-11-16/h5-9,11,14,20H,4,12-13H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344929
PNG
((R)-7-tert-butyl-1-(3,4-difluorobenzyl)-5-ethyl-2-...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)(C)C |r,t:3|
Show InChI InChI=1S/C26H26F3N5O/c1-5-32-24(35)21-23(34-14-20(26(2,3)4)30-25(32)34)33(13-15-6-11-18(28)19(29)12-15)22(31-21)16-7-9-17(27)10-8-16/h6-12,20H,5,13-14H2,1-4H3/t20-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344907
PNG
((R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3CCCCC3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344906
PNG
((R)-1-(3,4-difluorobenzyl)-2-(6-((2R,6S)-2,6-dimet...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3[C@@H](C)CCC[C@H]3C)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C32H37F2N7O2/c1-6-38-31(43)27-29(40-17-26(18(2)3)36-32(38)40)39(16-21-10-12-23(33)24(34)14-21)28(37-27)22-11-13-25(35-15-22)30(42)41-19(4)8-7-9-20(41)5/h10-15,18-20,26H,6-9,16-17H2,1-5H3/t19-,20+,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344926
PNG
((R)-7-sec-butyl-1-(3,4-difluorobenzyl)-5-ethyl-2-(...)
Show SMILES CC[C@H](C)[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(-c3ccc(F)cc3)n(Cc3ccc(F)c(F)c3)c21 |r,c:7|
Show InChI InChI=1S/C26H26F3N5O/c1-4-15(3)21-14-34-24-22(25(35)32(5-2)26(34)30-21)31-23(17-7-9-18(27)10-8-17)33(24)13-16-6-11-19(28)20(29)12-16/h6-12,15,21H,4-5,13-14H2,1-3H3/t15-,21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359227
PNG
(CHEMBL1923322)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-5-11-21(31)22(32)13-17)25(34-24)19-8-12-23(33-14-19)18-6-9-20(30)10-7-18/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50007981
PNG
(CHEMBL4100317)
Show SMILES COc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-29-17-9-7-15-27(26)29)38(56)47-31(19-11-12-20-45-40(60)50-30-18-10-8-16-28(30)43)37(55)49-34(23-35(52)53)39(57)48-32(36(44)54)21-25-13-5-4-6-14-25/h4-10,13-18,24,31-34,46H,11-12,19-23H2,1-3H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t31-,32?,33?,34?/m0/s1
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National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359231
PNG
(CHEMBL1923323)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccc(OC)cc3)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C30H28F2N6O2/c1-5-36-28(39)25-27(38-17-30(2,3)35-29(36)38)37(16-18-6-12-22(31)23(32)14-18)26(34-25)20-9-13-24(33-15-20)19-7-10-21(40-4)11-8-19/h6-15H,5,16-17H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344912
PNG
((R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(F)(F)F)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H23F5N6O/c1-4-34-23(37)20-22(36-12-18(13(2)3)32-24(34)36)35(11-14-5-7-16(26)17(27)9-14)21(33-20)15-6-8-19(31-10-15)25(28,29)30/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344904
PNG
((R)-1-(3,4-difluorobenzyl)-2-(6-(4,4-difluoropiper...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(nc3)C(=O)N3CCC(F)(F)CC3)n2Cc2ccc(F)c(F)c2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-16-23(17(2)3)36-29(39)41)40(15-18-5-7-20(31)21(32)13-18)25(37-24)19-6-8-22(35-14-19)27(42)38-11-9-30(33,34)10-12-38/h5-8,13-14,17,23H,4,9-12,15-16H2,1-3H3/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50359219
PNG
(CHEMBL1923314)
Show SMILES CCN1C2=NC(C)(C)CN2c2c(nc(-c3ccc(nc3)-c3ccccc3F)n2Cc2ccc(F)c(F)c2)C1=O |t:3|
Show InChI InChI=1S/C29H25F3N6O/c1-4-36-27(39)24-26(38-16-29(2,3)35-28(36)38)37(15-17-9-11-21(31)22(32)13-17)25(34-24)18-10-12-23(33-14-18)19-7-5-6-8-20(19)30/h5-14H,4,15-16H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins be...


Bioorg Med Chem Lett 21: 7287-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.037
BindingDB Entry DOI: 10.7270/Q2DV1K8Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344935
PNG
((R)-5-ethyl-1-(4-fluorobenzyl)-2-(4-fluorophenyl)-...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)cc2)C1=O)C(C)C |r,t:3|
Show InChI InChI=1S/C25H25F2N5O/c1-4-30-24(33)21-23(32-14-20(15(2)3)28-25(30)32)31(13-16-5-9-18(26)10-6-16)22(29-21)17-7-11-19(27)12-8-17/h5-12,15,20H,4,13-14H2,1-3H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50344928
PNG
((R)-7-cyclopropyl-1-(3,4-difluorobenzyl)-5-ethyl-2...)
Show SMILES CCN1C2=N[C@@H](CN2c2c(nc(-c3ccc(F)cc3)n2Cc2ccc(F)c(F)c2)C1=O)C1CC1 |r,t:3|
Show InChI InChI=1S/C25H22F3N5O/c1-2-31-24(34)21-23(33-13-20(15-4-5-15)29-25(31)33)32(12-14-3-10-18(27)19(28)11-14)22(30-21)16-6-8-17(26)9-7-16/h3,6-11,15,20H,2,4-5,12-13H2,1H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor by calcium flux assay


Bioorg Med Chem Lett 21: 3805-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.034
BindingDB Entry DOI: 10.7270/Q25B02SR
More data for this
Ligand-Target Pair
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