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Compile Data Set for Download or QSAR

Found 267 hits with Last Name = 'sergheraert' 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
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50228843
PNG
(CHEMBL436718)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12)C(O)=O
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4n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50228843
PNG
(CHEMBL436718)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12)C(O)=O
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100n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50228839
PNG
(CHEMBL415414)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
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170n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50216682
PNG
(1-(5-Isoquinolinesulfonyl)-2-methylpiperazine | 1-...)
Show SMILES CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50216682
PNG
(1-(5-Isoquinolinesulfonyl)-2-methylpiperazine | 1-...)
Show SMILES CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
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6.00E+3n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50228839
PNG
(CHEMBL415414)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]S(=O)(=O)c1cccc2cnccc12)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
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8.00E+3n/an/an/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50280883
PNG
((2-(2-Benzyloxycarbonylamino-2-{[(3-dimethylamino-...)
Show SMILES CN(C)CCCNC(=O)CNC(=O)C(CSCSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H56N8O8S2/c1-44(2)19-11-17-38-32(46)21-40-34(48)30(42-36(50)52-23-28-13-7-5-8-14-28)25-54-27-55-26-31(43-37(51)53-24-29-15-9-6-10-16-29)35(49)41-22-33(47)39-18-12-20-45(3)4/h5-10,13-16,30-31H,11-12,17-27H2,1-4H3,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)
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3.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 3: 1971-1976 (1993)


Article DOI: 10.1016/S0960-894X(01)80997-5
BindingDB Entry DOI: 10.7270/Q2KK9BQQ
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50280882
PNG
((3-(2-Benzyloxycarbonylamino-2-{[(3-dimethylamino-...)
Show SMILES CN(C)CCCNC(=O)CNC(=O)C(CCSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H56N8O8S/c1-44(2)20-11-18-38-32(46)23-40-34(48)30(42-36(50)52-25-28-13-7-5-8-14-28)17-22-54-27-31(43-37(51)53-26-29-15-9-6-10-16-29)35(49)41-24-33(47)39-19-12-21-45(3)4/h5-10,13-16,30-31H,11-12,17-27H2,1-4H3,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)(H,43,51)
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4.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 3: 1971-1976 (1993)


Article DOI: 10.1016/S0960-894X(01)80997-5
BindingDB Entry DOI: 10.7270/Q2KK9BQQ
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50280881
PNG
((2-(2-Benzyloxycarbonylamino-2-{[(3-dimethylamino-...)
Show SMILES CN(C)CCCNC(=O)CNC(=O)C(CSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C36H54N8O8S/c1-43(2)19-11-17-37-31(45)21-39-33(47)29(41-35(49)51-23-27-13-7-5-8-14-27)25-53-26-30(42-36(50)52-24-28-15-9-6-10-16-28)34(48)40-22-32(46)38-18-12-20-44(3)4/h5-10,13-16,29-30H,11-12,17-26H2,1-4H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)
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9.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 3: 1971-1976 (1993)


Article DOI: 10.1016/S0960-894X(01)80997-5
BindingDB Entry DOI: 10.7270/Q2KK9BQQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172914
PNG
((S)-2-(2-Piperidin-1-yl-ethyl)-3-thioxo-2,3,10,10a...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=S)n1CCN1CCCCC1
Show InChI InChI=1S/C18H23N3OS/c22-17-16-12-14-6-2-3-7-15(14)13-21(16)18(23)20(17)11-10-19-8-4-1-5-9-19/h2-3,6-7,22H,1,4-5,8-13H2
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n/an/a 0.900n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H]-(+)-pentazocine upon incubation for 150 minutes at ...


Bioorg Med Chem Lett 15: 4833-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.040
BindingDB Entry DOI: 10.7270/Q2PN9553
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 2.10n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H]-(+)-pentazocine upon incubation for 150 minutes at ...


Bioorg Med Chem Lett 15: 4833-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.040
BindingDB Entry DOI: 10.7270/Q2PN9553
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172886
PNG
((S)-2-[3-(Methyl-phenethyl-amino)-propyl]-10,10a-d...)
Show SMILES CN(CCCn1c(O)c2Cc3ccccc3Cn2c1=O)CCc1ccccc1
Show InChI InChI=1S/C23H27N3O2/c1-24(15-12-18-8-3-2-4-9-18)13-7-14-25-22(27)21-16-19-10-5-6-11-20(19)17-26(21)23(25)28/h2-6,8-11,27H,7,12-17H2,1H3
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n/an/a 2.10n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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n/an/a 2.10n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172884
PNG
((S)-2-(1-Benzyl-piperidin-4-yl)-10,10a-dihydro-5H-...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H25N3O2/c27-22-21-14-18-8-4-5-9-19(18)16-25(21)23(28)26(22)20-10-12-24(13-11-20)15-17-6-2-1-3-7-17/h1-9,20,27H,10-16H2
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n/an/a 2.40n/an/an/an/a7.522



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172874
PNG
((S)-2-{2-[Methyl-(5-phenyl-pentyl)-amino]-ethyl}-1...)
Show SMILES CN(CCCCCc1ccccc1)CCn1c(O)c2Cc3ccccc3Cn2c1=O
Show InChI InChI=1S/C25H31N3O2/c1-26(15-9-3-6-12-20-10-4-2-5-11-20)16-17-27-24(29)23-18-21-13-7-8-14-22(21)19-28(23)25(27)30/h2,4-5,7-8,10-11,13-14,29H,3,6,9,12,15-19H2,1H3
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n/an/a 2.90n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50228843
PNG
(CHEMBL436718)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CCNCCNS(=O)(=O)c1cccc2cnccc12)C(O)=O
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n/an/a 3n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL




J Med Chem 34: 73-8 (1991)

More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172869
PNG
((S)-2-{2-[Methyl-(4-phenyl-butyl)-amino]-ethyl}-10...)
Show SMILES CN(CCCCc1ccccc1)CCn1c(O)c2Cc3ccccc3Cn2c1=O
Show InChI InChI=1S/C24H29N3O2/c1-25(14-8-7-11-19-9-3-2-4-10-19)15-16-26-23(28)22-17-20-12-5-6-13-21(20)18-27(22)24(26)29/h2-6,9-10,12-13,28H,7-8,11,14-18H2,1H3
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n/an/a 3.20n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition to V2 subtype receptor using [3H]- (VS2) as radioligand at 3 nM and arginine-vasopressin at 2 microM in LLCPKI cells


Bioorg Med Chem Lett 7: 719-724 (1997)


Article DOI: 10.1016/S0960-894X(97)00050-4
BindingDB Entry DOI: 10.7270/Q2QC03HW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172868
PNG
((S)-2-(3-(benzyl(methyl)amino)propyl)-10,10a-dihyd...)
Show SMILES CN(CCCn1c(O)c2Cc3ccccc3Cn2c1=O)Cc1ccccc1
Show InChI InChI=1S/C22H25N3O2/c1-23(15-17-8-3-2-4-9-17)12-7-13-24-21(26)20-14-18-10-5-6-11-19(18)16-25(20)22(24)27/h2-6,8-11,26H,7,12-16H2,1H3
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n/an/a 3.90n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172875
PNG
((S)-2-[4-(Benzyl-methyl-amino)-butyl]-10,10a-dihyd...)
Show SMILES CN(CCCCn1c(O)c2Cc3ccccc3Cn2c1=O)Cc1ccccc1
Show InChI InChI=1S/C23H27N3O2/c1-24(16-18-9-3-2-4-10-18)13-7-8-14-25-22(27)21-15-19-11-5-6-12-20(19)17-26(21)23(25)28/h2-6,9-12,27H,7-8,13-17H2,1H3
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n/an/a 4.20n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172881
PNG
((S)-2-[2-(Benzyl-methyl-amino)-ethyl]-10,10a-dihyd...)
Show SMILES CN(CCn1c(O)c2Cc3ccccc3Cn2c1=O)Cc1ccccc1
Show InChI InChI=1S/C21H23N3O2/c1-22(14-16-7-3-2-4-8-16)11-12-23-20(25)19-13-17-9-5-6-10-18(17)15-24(19)21(23)26/h2-10,25H,11-15H2,1H3
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n/an/a 4.5n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172880
PNG
((S)-2-[5-(Benzyl-methyl-amino)-pentyl]-10,10a-dihy...)
Show SMILES CN(CCCCCn1c(O)c2Cc3ccccc3Cn2c1=O)Cc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c1-25(17-19-10-4-2-5-11-19)14-8-3-9-15-26-23(28)22-16-20-12-6-7-13-21(20)18-27(22)24(26)29/h2,4-7,10-13,28H,3,8-9,14-18H2,1H3
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n/an/a 5n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172877
PNG
((S)-2-(2-Piperidin-1-yl-ethyl)-10,10a-dihydro-5H-i...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCN1CCCCC1
Show InChI InChI=1S/C18H23N3O2/c22-17-16-12-14-6-2-3-7-15(14)13-21(16)18(23)20(17)11-10-19-8-4-1-5-9-19/h2-3,6-7,22H,1,4-5,8-13H2
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n/an/a 6.60n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H]-(+)-pentazocine upon incubation for 150 minutes at ...


Bioorg Med Chem Lett 15: 4833-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.040
BindingDB Entry DOI: 10.7270/Q2PN9553
More data for this
Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50123594
PNG
((7-Chloro-quinolin-4-yl)-{3-[4-(3-dibutylamino-pro...)
Show SMILES CCCCN(CCCC)CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
Show InChI InChI=1S/C27H44ClN5/c1-3-5-14-31(15-6-4-2)17-8-18-33-21-19-32(20-22-33)16-7-12-29-26-11-13-30-27-23-24(28)9-10-25(26)27/h9-11,13,23H,3-8,12,14-22H2,1-2H3,(H,29,30)
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n/an/a 6.70n/an/an/an/an/an/a



Universit£ de Lille II

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-hematin formation


J Med Chem 46: 542-57 (2003)


Article DOI: 10.1021/jm020960r
BindingDB Entry DOI: 10.7270/Q27W6DDC
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075135
PNG
((S)-4-phenyl-1-(3-(pyrrolidine-1-carbonyl)-3,4-dih...)
Show SMILES O=C(CCCc1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
Show InChI InChI=1S/C24H28N2O2/c27-23(14-8-11-19-9-2-1-3-10-19)26-18-21-13-5-4-12-20(21)17-22(26)24(28)25-15-6-7-16-25/h1-5,9-10,12-13,22H,6-8,11,14-18H2/t22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075132
PNG
(2-(4-Methyl-cyclohexyl)-1-[(S)-3-(pyrrolidine-1-ca...)
Show SMILES CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1 |wU:17.19,(-2.79,-4.97,;-2.78,-3.43,;-1.44,-2.66,;-1.44,-1.12,;-2.77,-.35,;-2.77,1.19,;-1.44,1.96,;-.11,1.19,;-1.44,3.5,;-2.77,4.26,;-2.77,5.8,;-4.1,6.57,;-4.12,8.08,;-2.79,8.87,;-1.45,8.1,;-1.44,6.58,;-.11,5.8,;-.11,4.26,;1.22,3.49,;1.22,1.95,;2.55,4.26,;3.95,3.63,;4.99,4.78,;4.21,6.11,;2.71,5.8,;-4.11,-1.12,;-4.11,-2.64,)|
Show InChI InChI=1S/C23H32N2O2/c1-17-8-10-18(11-9-17)14-22(26)25-16-20-7-3-2-6-19(20)15-21(25)23(27)24-12-4-5-13-24/h2-3,6-7,17-18,21H,4-5,8-16H2,1H3/t17?,18?,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172887
PNG
((S)-2-[6-(Benzyl-methyl-amino)-hexyl]-10,10a-dihyd...)
Show SMILES CN(CCCCCCn1c(O)c2Cc3ccccc3Cn2c1=O)Cc1ccccc1
Show InChI InChI=1S/C25H31N3O2/c1-26(18-20-11-5-4-6-12-20)15-9-2-3-10-16-27-24(29)23-17-21-13-7-8-14-22(21)19-28(23)25(27)30/h4-8,11-14,29H,2-3,9-10,15-19H2,1H3
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n/an/a 9.40n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50291329
PNG
(8-arginine vasopressin trisulphide | CHEMBL267405)
Show SMILES N[C@@H]1CSSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S3/c47-27-22-74-76-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31+,32+,33+,34-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition to V2 subtype receptor using [3H]- (VS2) as radioligand at 3 nM and arginine-vasopressin at 2 microM in LLCPKI cells


Bioorg Med Chem Lett 7: 719-724 (1997)


Article DOI: 10.1016/S0960-894X(97)00050-4
BindingDB Entry DOI: 10.7270/Q2QC03HW
More data for this
Ligand-Target Pair
Vasopressin V1 receptor


(RAT)
BDBM50291329
PNG
(8-arginine vasopressin trisulphide | CHEMBL267405)
Show SMILES N[C@@H]1CSSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S3/c47-27-22-74-76-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31+,32+,33+,34-/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 7: 719-724 (1997)


Article DOI: 10.1016/S0960-894X(97)00050-4
BindingDB Entry DOI: 10.7270/Q2QC03HW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172871
PNG
((S)-2-(3-Benzylamino-propyl)-10,10a-dihydro-5H-imi...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCCNCc1ccccc1
Show InChI InChI=1S/C21H23N3O2/c25-20-19-13-17-9-4-5-10-18(17)15-24(19)21(26)23(20)12-6-11-22-14-16-7-2-1-3-8-16/h1-5,7-10,22,25H,6,11-15H2
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n/an/a 9.60n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172876
PNG
((S)-2-[4-(Methyl-phenethyl-amino)-butyl]-10,10a-di...)
Show SMILES CN(CCCCn1c(O)c2Cc3ccccc3Cn2c1=O)CCc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c1-25(16-13-19-9-3-2-4-10-19)14-7-8-15-26-23(28)22-17-20-11-5-6-12-21(20)18-27(22)24(26)29/h2-6,9-12,28H,7-8,13-18H2,1H3
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n/an/a 9.90n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Vasopressin V1 receptor


(RAT)
BDBM35667
PNG
(AVP | CHEMBL373742 | US10131692, 44 (AVP) | [3H]Ar...)
Show SMILES [#7]-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 7: 719-724 (1997)


Article DOI: 10.1016/S0960-894X(97)00050-4
BindingDB Entry DOI: 10.7270/Q2QC03HW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172873
PNG
((S)-2-[3-(4-Phenyl-butylamino)-propyl]-10,10a-dihy...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCCNCCCCc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c28-23-22-17-20-12-4-5-13-21(20)18-27(22)24(29)26(23)16-8-15-25-14-7-6-11-19-9-2-1-3-10-19/h1-5,9-10,12-13,25,28H,6-8,11,14-18H2
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n/an/a 10.5n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172893
PNG
((S)-2-[5-(Methyl-phenethyl-amino)-pentyl]-10,10a-d...)
Show SMILES CN(CCCCCn1c(O)c2Cc3ccccc3Cn2c1=O)CCc1ccccc1
Show InChI InChI=1S/C25H31N3O2/c1-26(17-14-20-10-4-2-5-11-20)15-8-3-9-16-27-24(29)23-18-21-12-6-7-13-22(21)19-28(23)25(27)30/h2,4-7,10-13,29H,3,8-9,14-19H2,1H3
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n/an/a 11.7n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172867
PNG
((S)-2-[2-(Methyl-phenethyl-amino)-ethyl]-10,10a-di...)
Show SMILES CN(CCc1ccccc1)CCn1c(O)c2Cc3ccccc3Cn2c1=O
Show InChI InChI=1S/C22H25N3O2/c1-23(12-11-17-7-3-2-4-8-17)13-14-24-21(26)20-15-18-9-5-6-10-19(18)16-25(20)22(24)27/h2-10,26H,11-16H2,1H3
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n/an/a 12.6n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172888
PNG
((S)-2-{2-[Methyl-(3-phenyl-propyl)-amino]-ethyl}-1...)
Show SMILES CN(CCCc1ccccc1)CCn1c(O)c2Cc3ccccc3Cn2c1=O
Show InChI InChI=1S/C23H27N3O2/c1-24(13-7-10-18-8-3-2-4-9-18)14-15-25-22(27)21-16-19-11-5-6-12-20(19)17-26(21)23(25)28/h2-6,8-9,11-12,27H,7,10,13-17H2,1H3
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n/an/a 13.6n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075126
PNG
(5-Phenyl-1-[(S)-3-(pyrrolidine-1-carbonyl)-3,4-dih...)
Show SMILES O=C(CCCCc1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
Show InChI InChI=1S/C25H30N2O2/c28-24(15-7-4-12-20-10-2-1-3-11-20)27-19-22-14-6-5-13-21(22)18-23(27)25(29)26-16-8-9-17-26/h1-3,5-6,10-11,13-14,23H,4,7-9,12,15-19H2/t23-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50123579
PNG
(CHEMBL345958 | [3-(4-{3-[Bis-(4-nitro-benzyl)-amin...)
Show SMILES [O-][N+](=O)c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C33H38ClN7O4/c34-28-7-12-31-32(13-15-36-33(31)23-28)35-14-1-16-37-19-21-38(22-20-37)17-2-18-39(24-26-3-8-29(9-4-26)40(42)43)25-27-5-10-30(11-6-27)41(44)45/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,35,36)
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n/an/a 15n/an/an/an/an/an/a



Universit£ de Lille II

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-hematin formation


J Med Chem 46: 542-57 (2003)


Article DOI: 10.1021/jm020960r
BindingDB Entry DOI: 10.7270/Q27W6DDC
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50051539
PNG
((S)-4-phenyl-1-(2-(pyrrolidine-1-carbonyl)pyrrolid...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C19H26N2O2/c22-18(12-6-10-16-8-2-1-3-9-16)21-15-7-11-17(21)19(23)20-13-4-5-14-20/h1-3,8-9,17H,4-7,10-15H2/t17-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172877
PNG
((S)-2-(2-Piperidin-1-yl-ethyl)-10,10a-dihydro-5H-i...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCN1CCCCC1
Show InChI InChI=1S/C18H23N3O2/c22-17-16-12-14-6-2-3-7-15(14)13-21(16)18(23)20(17)11-10-19-8-4-1-5-9-19/h2-3,6-7,22H,1,4-5,8-13H2
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n/an/a 16n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H]-(+)-pentazocine upon incubation for 150 minutes at ...


Bioorg Med Chem Lett 15: 4833-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.040
BindingDB Entry DOI: 10.7270/Q2PN9553
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172877
PNG
((S)-2-(2-Piperidin-1-yl-ethyl)-10,10a-dihydro-5H-i...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCN1CCCCC1
Show InChI InChI=1S/C18H23N3O2/c22-17-16-12-14-6-2-3-7-15(14)13-21(16)18(23)20(17)11-10-19-8-4-1-5-9-19/h2-3,6-7,22H,1,4-5,8-13H2
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n/an/a 16n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075134
PNG
(4-(4-Chloro-2-methyl-phenoxy)-1-[(S)-3-(pyrrolidin...)
Show SMILES Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
Show InChI InChI=1S/C25H29ClN2O3/c1-18-15-21(26)10-11-23(18)31-14-6-9-24(29)28-17-20-8-3-2-7-19(20)16-22(28)25(30)27-12-4-5-13-27/h2-3,7-8,10-11,15,22H,4-6,9,12-14,16-17H2,1H3/t22-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075129
PNG
(1-[(S)-3-(Pyrrolidine-1-carbonyl)-3,4-dihydro-1H-i...)
Show SMILES FC(F)(F)c1ccc(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C23H23F3N2O2/c24-23(25,26)19-9-7-16(8-10-19)13-21(29)28-15-18-6-2-1-5-17(18)14-20(28)22(30)27-11-3-4-12-27/h1-2,5-10,20H,3-4,11-15H2/t20-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075128
PNG
(CHEMBL138674 | {6-Oxo-6-[(S)-3-(pyrrolidine-1-carb...)
Show SMILES O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OCc1ccccc1
Show InChI InChI=1S/C28H35N3O4/c32-26(15-5-2-8-16-29-28(34)35-21-22-11-3-1-4-12-22)31-20-24-14-7-6-13-23(24)19-25(31)27(33)30-17-9-10-18-30/h1,3-4,6-7,11-14,25H,2,5,8-10,15-21H2,(H,29,34)/t25-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172879
PNG
((S)-2-(3-Piperidin-1-yl-propyl)-10,10a-dihydro-5H-...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCCN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c23-18-17-13-15-7-2-3-8-16(15)14-22(17)19(24)21(18)12-6-11-20-9-4-1-5-10-20/h2-3,7-8,23H,1,4-6,9-14H2
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n/an/a 21.5n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172879
PNG
((S)-2-(3-Piperidin-1-yl-propyl)-10,10a-dihydro-5H-...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCCN1CCCCC1
Show InChI InChI=1S/C19H25N3O2/c23-18-17-13-15-7-2-3-8-16(15)14-22(17)19(24)21(18)12-6-11-20-9-4-1-5-10-20/h2-3,7-8,23H,1,4-6,9-14H2
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n/an/a 21.5n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H]-(+)-pentazocine upon incubation for 150 minutes at ...


Bioorg Med Chem Lett 15: 4833-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.040
BindingDB Entry DOI: 10.7270/Q2PN9553
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50075125
PNG
(((1S,2S)-2-Phenyl-cyclopropyl)-[(S)-3-(pyrrolidine...)
Show SMILES O=C([C@H]1C[C@@H]1c1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1
Show InChI InChI=1S/C24H26N2O2/c27-23(21-15-20(21)17-8-2-1-3-9-17)26-16-19-11-5-4-10-18(19)14-22(26)24(28)25-12-6-7-13-25/h1-5,8-11,20-22H,6-7,12-16H2/t20-,21+,22+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibition of Prolyl endopeptidase


Bioorg Med Chem Lett 9: 437-42 (1999)


BindingDB Entry DOI: 10.7270/Q2348JJR
More data for this
Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50123587
PNG
((7-Chloro-quinolin-4-yl)-(3-{4-[3-(cyclopropylmeth...)
Show SMILES Clc1ccc2c(NCCCN3CCN(CCCNCC4CC4)CC3)ccnc2c1
Show InChI InChI=1S/C23H34ClN5/c24-20-5-6-21-22(7-10-27-23(21)17-20)26-9-2-12-29-15-13-28(14-16-29)11-1-8-25-18-19-3-4-19/h5-7,10,17,19,25H,1-4,8-9,11-16,18H2,(H,26,27)
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n/an/a 23.3n/an/an/an/an/an/a



Universit£ de Lille II

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-hematin formation


J Med Chem 46: 542-57 (2003)


Article DOI: 10.1021/jm020960r
BindingDB Entry DOI: 10.7270/Q27W6DDC
More data for this
Ligand-Target Pair
Histidine-rich protein


(Plasmodium falciparum)
BDBM50409777
PNG
(CHEMBL2111198)
Show SMILES Clc1ccc2c(NCCCN3CCN(CCCN[C@@H]4Cc5ccccc5CN4)CC3)ccnc2c1 |r|
Show InChI InChI=1S/C28H37ClN6/c29-24-7-8-25-26(9-12-31-27(25)20-24)30-10-3-13-34-15-17-35(18-16-34)14-4-11-32-28-19-22-5-1-2-6-23(22)21-33-28/h1-2,5-9,12,20,28,32-33H,3-4,10-11,13-19,21H2,(H,30,31)/t28-/m0/s1
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n/an/a 23.5n/an/an/an/an/an/a



Universit£ de Lille II

Curated by ChEMBL


Assay Description
In vitro inhibition of beta-hematin formation


J Med Chem 46: 542-57 (2003)


Article DOI: 10.1021/jm020960r
BindingDB Entry DOI: 10.7270/Q27W6DDC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50172889
PNG
((S)-2-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-...)
Show SMILES Oc1c2Cc3ccccc3Cn2c(=O)n1CCCN1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C26H30N4O4/c31-25-22-15-20-4-1-2-5-21(20)17-30(22)26(32)29(25)9-3-8-27-10-12-28(13-11-27)16-19-6-7-23-24(14-19)34-18-33-23/h1-2,4-7,14,31H,3,8-13,15-18H2
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n/an/a 23.8n/an/an/an/a7.5n/a



Université de Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H]-(+)-pentazocine as radio ligand at pH 7.5 for 150 min at...


Bioorg Med Chem Lett 15: 4828-32 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.039
BindingDB Entry DOI: 10.7270/Q2TD9WW1
More data for this
Ligand-Target Pair
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