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Compile Data Set for Download or QSAR

Found 2086 hits with Last Name = 'liu' and Initial = 'f'   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
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0.0100n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208470
PNG
(CHEMBL3885003)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
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0.0200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L90M)


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107697
PNG
(1-[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)-1,2...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:33|
Show InChI InChI=1S/C24H36N6O5S2/c1-29-7-3-5-19(17-29)21-23(27-36-25-21)34-15-13-32-11-9-31-10-12-33-14-16-35-24-22(26-37-28-24)20-6-4-8-30(2)18-20/h5-6H,3-4,7-18H2,1-2H3
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0.120n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328970
PNG
(CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.180n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107698
PNG
(1,8-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:30|
Show InChI InChI=1S/C24H36N6O2S2/c1-29-13-9-11-19(17-29)21-23(27-33-25-21)31-15-7-5-3-4-6-8-16-32-24-22(26-34-28-24)20-12-10-14-30(2)18-20/h11-12H,3-10,13-18H2,1-2H3
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0.190n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328981
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
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0.200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.220 -57.3n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50328980
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15+,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328973
PNG
(CHEMBL1270175 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(=O)C1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-22(14-33-24)34-23(35)17-7-8-17/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,22+,24-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107712
PNG
(1,10-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:32|
Show InChI InChI=1S/C26H40N6O2S2/c1-31-15-11-13-21(19-31)23-25(29-35-27-23)33-17-9-7-5-3-4-6-8-10-18-34-26-24(28-36-30-26)22-14-12-16-32(2)20-22/h13-14H,3-12,15-20H2,1-2H3
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0.230n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328974
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,22+,24-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328982
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r|
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16+,22-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328979
PNG
(CHEMBL1270465 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N=C1NCCO1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,w:11.12|
Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328972
PNG
(CHEMBL1270174 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES CCC(=O)N[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.300n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50328988
PNG
((S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCCCN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418481
PNG
(CHEMBL1783282)
Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)|
Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)
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0.309n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107702
PNG
(1,10-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl...)
Show SMILES CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:32|
Show InChI InChI=1S/C26H40N6S4/c1-31-15-11-13-21(19-31)23-25(29-35-27-23)33-17-9-7-5-3-4-6-8-10-18-34-26-24(28-36-30-26)22-14-12-16-32(2)20-22/h13-14H,3-12,15-20H2,1-2H3
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0.320n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328978
PNG
(CHEMBL1270464 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)Nc1ncccn1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328986
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328971
PNG
(CHEMBL1270067 | N-((3R,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328984
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CCNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418483
PNG
(CHEMBL1783284)
Show SMILES COc1ccc(c(OC)n1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(-7.37,-43.23,;-6.03,-42.46,;-6.03,-40.92,;-4.69,-40.15,;-4.69,-38.61,;-6.02,-37.85,;-7.36,-38.61,;-8.69,-37.83,;-10.03,-38.6,;-7.36,-40.15,;-6.02,-36.31,;-7.35,-35.54,;-8.69,-36.31,;-7.35,-34,;-6.02,-33.23,;-4.69,-33.99,;-3.35,-33.2,;-3.36,-31.66,;-1.99,-33.98,;-2,-35.54,;-3.34,-36.31,;-4.68,-35.54,;-.65,-33.21,;-.65,-31.67,;.68,-33.98,;2.01,-33.21,;3.55,-33.2,;2.78,-31.87,)|
Show InChI InChI=1S/C19H18FN5O3/c1-27-13-8-6-10(19(23-13)28-2)14-12(20)7-5-11-15(21)17(25-24-16(11)14)18(26)22-9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,21,24)(H,22,26)
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0.380n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328987
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17-,24-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418482
PNG
(CHEMBL1783283)
Show SMILES CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1ccc(OC)cc1OC |(30.61,-19.8,;29.28,-20.57,;27.94,-19.8,;26.61,-20.57,;25.28,-19.8,;25.28,-18.26,;23.94,-20.57,;23.93,-22.13,;22.59,-22.9,;21.25,-22.14,;19.91,-22.9,;18.58,-22.13,;17.24,-22.9,;18.58,-20.59,;19.91,-19.82,;21.24,-20.58,;22.58,-19.79,;22.57,-18.25,;19.91,-24.44,;21.24,-25.2,;21.24,-26.74,;19.9,-27.51,;19.9,-29.05,;18.57,-29.82,;18.57,-26.74,;18.57,-25.2,;17.24,-24.42,;15.9,-25.19,)|
Show InChI InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)13-7-8-14(21)16(18(13)24-25-19)12-6-5-11(27-2)10-15(12)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26)
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0.407n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillat...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208442
PNG
(CHEMBL3884733)
Show SMILES Fc1ccc(c(F)c1)-n1nc(OCCCN2CCC(CC2)c2noc3cc(F)ccc23)ccc1=O
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.540 -52.4n/an/an/an/an/a5.022



Georgia State University



Assay Description
The Ki values were obtained from the IC50 values estimated from an inhibitor dose-response curve with the spectroscopic assay and the chromogenic sub...


J Mol Biol 354: 789-800 (2005)


Article DOI: 10.1016/j.jmb.2005.09.095
BindingDB Entry DOI: 10.7270/Q2KP80CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (G73S)


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.550 -52.3n/an/an/an/an/a5.022



Georgia State University



Assay Description
The Ki values were obtained from the IC50 values estimated from an inhibitor dose-response curve with the spectroscopic assay and the chromogenic sub...


J Mol Biol 354: 789-800 (2005)


Article DOI: 10.1016/j.jmb.2005.09.095
BindingDB Entry DOI: 10.7270/Q2KP80CR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50328983
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r|
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16-,22-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418488
PNG
(CHEMBL1783285)
Show SMILES COc1cc(c(OC)nn1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(23.34,-39.57,;22.01,-40.34,;20.67,-39.57,;20.67,-38.03,;19.34,-37.28,;18,-38.03,;16.67,-37.26,;15.34,-38.02,;18,-39.57,;19.33,-40.35,;19.34,-35.74,;18.01,-34.97,;16.67,-35.73,;18.01,-33.42,;19.34,-32.65,;20.67,-33.41,;22.01,-32.63,;22,-31.09,;23.38,-33.4,;23.37,-34.96,;22.02,-35.74,;20.68,-34.97,;24.71,-32.63,;24.71,-31.09,;26.04,-33.4,;27.38,-32.63,;28.91,-32.63,;28.14,-31.29,)|
Show InChI InChI=1S/C18H17FN6O3/c1-27-12-7-10(18(28-2)25-22-12)13-11(19)6-5-9-14(20)16(24-23-15(9)13)17(26)21-8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,20,23)(H,21,26)
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0.562n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107709
PNG
(1,11-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl...)
Show SMILES CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:33|
Show InChI InChI=1S/C27H42N6S4/c1-32-16-12-14-22(20-32)24-26(30-36-28-24)34-18-10-8-6-4-3-5-7-9-11-19-35-27-25(29-37-31-27)23-15-13-17-33(2)21-23/h14-15H,3-13,16-21H2,1-2H3
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0.570n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328976
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCNC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-10-9-32-22(34)35/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,35)/t16-,21+,23-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.600 -54.8n/an/an/an/an/a5.637



Georgia State University



Assay Description
The inhibition assays were performed in microtiter plate wells by mixing enzyme and fluorescent peptide substrate in the presence of inhibitor compou...


J Med Chem 49: 1379-87 (2006)


Article DOI: 10.1021/jm050943c
BindingDB Entry DOI: 10.7270/Q20C4T0V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107708
PNG
(1,6-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:28|
Show InChI InChI=1S/C22H32N6O2S2/c1-27-11-7-9-17(15-27)19-21(25-31-23-19)29-13-5-3-4-6-14-30-22-20(24-32-26-22)18-10-8-12-28(2)16-18/h9-10H,3-8,11-16H2,1-2H3
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0.610n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328975
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)32-20(30)33/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H3,30,32,33)/t14-,19+,21-/m1/s1
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0.690n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107710
PNG
(1,12-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl...)
Show SMILES CN1CCC=C(C1)c1nsnc1SCCCCCCCCCCCCSc1nsnc1C1=CCCN(C)C1 |c:4,t:34|
Show InChI InChI=1S/C28H44N6S4/c1-33-17-13-15-23(21-33)25-27(31-37-29-25)35-19-11-9-7-5-3-4-6-8-10-12-20-36-28-26(30-38-32-28)24-16-14-18-34(2)22-24/h15-16H,3-14,17-22H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.


J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
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0.700n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009386
PNG
(CHEMBL3233867)
Show SMILES C(CCN1CCC(CC1)c1nc2ccccc2o1)COCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2
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0.710n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.031
BindingDB Entry DOI: 10.7270/Q2JH3NQ5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009388
PNG
(CHEMBL3233869)
Show SMILES C(CCOCC1Oc2ccccc2OC1c1ccccc1)CCN1CCC(CC1)c1nc2ccccc2o1
Show InChI InChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2
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0.740n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.031
BindingDB Entry DOI: 10.7270/Q2JH3NQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50005708
PNG
(CHEMBL3235459)
Show SMILES CC1CCN(CCCOc2ccc3CCC(=O)N(Cc4ccc(F)cc4)c3c2)CC1
Show InChI InChI=1S/C25H31FN2O2/c1-19-11-14-27(15-12-19)13-2-16-30-23-9-5-21-6-10-25(29)28(24(21)17-23)18-20-3-7-22(26)8-4-20/h3-5,7-9,17,19H,2,6,10-16,18H2,1H3
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0.770n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting anal...


Eur J Med Chem 79: 216-30 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.019
BindingDB Entry DOI: 10.7270/Q20003MX
More data for this
Ligand-Target Pair
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