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Compile Data Set for Download or QSAR

Found 284 hits from Aarhus University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304053
PNG
(CHEMBL595677 | methyl 8-methyl-3-(4-(thiophen-3-yl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(cc1)-c1ccsc1)N2C
Show InChI InChI=1/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3/t16?,17-,18?,19+/s2
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0.580n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304049
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C39H49Cl2N5O4/c1-44-30-15-17-34(44)36(32(21-30)25-7-11-27(40)12-8-25)38(47)49-20-6-4-3-5-19-46-23-29(42-43-46)24-50-39(48)37-33(26-9-13-28(41)14-10-26)22-31-16-18-35(37)45(31)2/h7-14,23,30-37H,3-6,15-22,24H2,1-2H3/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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0.860n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304049
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C39H49Cl2N5O4/c1-44-30-15-17-34(44)36(32(21-30)25-7-11-27(40)12-8-25)38(47)49-20-6-4-3-5-19-46-23-29(42-43-46)24-50-39(48)37-33(26-9-13-28(41)14-10-26)22-31-16-18-35(37)45(31)2/h7-14,23,30-37H,3-6,15-22,24H2,1-2H3/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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1n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304053
PNG
(CHEMBL595677 | methyl 8-methyl-3-(4-(thiophen-3-yl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(cc1)-c1ccsc1)N2C
Show InChI InChI=1/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3/t16?,17-,18?,19+/s2
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2.5n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304045
PNG
(CHEMBL608703 | methyl 3-(4-chlorophenyl)-8-methyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15+/s2
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2.70n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/s2
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3.5n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)N2C
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/s2
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3.90n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)N2C
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304047
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-ox...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCn1ccnn1
Show InChI InChI=1/C22H29ClN4O2/c1-26-18-9-10-20(26)21(19(15-18)16-5-7-17(23)8-6-16)22(28)29-14-4-2-3-12-27-13-11-24-25-27/h5-8,11,13,18-21H,2-4,9-10,12,14-15H2,1H3/t18?,19-,20?,21+/s2
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5.5n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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5.70n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5...


Bioorg Med Chem 24: 2725-38 (2016)


Article DOI: 10.1016/j.bmc.2016.04.039
BindingDB Entry DOI: 10.7270/Q2CF9S1W
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304048
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCc1ccc(NC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C38H44Cl2N4O2/c1-43-29-15-17-33(43)35(31(21-29)24-5-9-26(39)10-6-24)37(45)41-20-19-23-3-13-28(14-4-23)42-38(46)36-32(25-7-11-27(40)12-8-25)22-30-16-18-34(36)44(30)2/h3-14,29-36H,15-22H2,1-2H3,(H,41,45)(H,42,46)/t29?,30?,31-,32-,33?,34?,35-,36+/s2
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6.60n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499241
PNG
(CHEMBL3735513)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
Show InChI InChI=1S/C56H84N16O11S2/c1-31(2)25-39-49(77)69-42(27-35-15-9-6-10-16-35)51(79)70-43(54(82)83)30-85-84-29-37(57)53(81)72-22-12-18-44(72)52(80)64-33(4)45(73)65-38(17-11-21-62-55(58)59)47(75)67-41(26-34-13-7-5-8-14-34)50(78)68-40(48(76)63-32(3)46(74)66-39)28-36-19-23-71(24-20-36)56(60)61/h5-10,13-16,31-33,36-44H,11-12,17-30,57H2,1-4H3,(H3,60,61)(H,63,76)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,78)(H,69,77)(H,70,79)(H,82,83)(H4,58,59,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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8n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304049
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C39H49Cl2N5O4/c1-44-30-15-17-34(44)36(32(21-30)25-7-11-27(40)12-8-25)38(47)49-20-6-4-3-5-19-46-23-29(42-43-46)24-50-39(48)37-33(26-9-13-28(41)14-10-26)22-31-16-18-35(37)45(31)2/h7-14,23,30-37H,3-6,15-22,24H2,1-2H3/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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8.5n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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9.90n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human wild-type plasma kallikrein catalytic domain after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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14n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/s2
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16n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22166
PNG
(3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)N2C
Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
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19n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304047
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-ox...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCn1ccnn1
Show InChI InChI=1/C22H29ClN4O2/c1-26-18-9-10-20(26)21(19(15-18)16-5-7-17(23)8-6-16)22(28)29-14-4-2-3-12-27-13-11-24-25-27/h5-8,11,13,18-21H,2-4,9-10,12,14-15H2,1H3/t18?,19-,20?,21+/s2
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20n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304046
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCCCCCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C40H51Cl2N5O4/c1-45-31-16-18-35(45)37(33(22-31)26-8-12-28(41)13-9-26)39(48)50-21-7-5-3-4-6-20-47-24-30(43-44-47)25-51-40(49)38-34(27-10-14-29(42)15-11-27)23-32-17-19-36(38)46(32)2/h8-15,24,31-38H,3-7,16-23,25H2,1-2H3/t31?,32?,33-,34-,35?,36?,37-,38+/s2
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20n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304051
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C39H46Cl2N4O2/c1-44-30-15-17-34(44)36(32(21-30)26-7-11-28(40)12-8-26)38(46)42-20-19-24-3-5-25(6-4-24)23-43-39(47)37-33(27-9-13-29(41)14-10-27)22-31-16-18-35(37)45(31)2/h3-14,30-37H,15-23H2,1-2H3,(H,42,46)(H,43,47)/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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20n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304045
PNG
(CHEMBL608703 | methyl 3-(4-chlorophenyl)-8-methyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15+/s2
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21n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304052
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCc1ccc(NC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C37H42Cl2N4O2/c1-42-28-15-17-32(42)34(30(19-28)23-5-9-25(38)10-6-23)36(44)40-21-22-3-13-27(14-4-22)41-37(45)35-31(24-7-11-26(39)12-8-24)20-29-16-18-33(35)43(29)2/h3-14,28-35H,15-21H2,1-2H3,(H,40,44)(H,41,45)/t28?,29?,30-,31-,32?,33?,34-,35+/s2
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21n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499237
PNG
(CHEMBL3735217)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
Show InChI InChI=1S/C59H91N17O11S2/c1-34(2)28-42-52(81)73-45(30-37-16-8-5-9-17-37)54(83)74-46(57(86)87)33-89-88-32-39(61)56(85)76-25-13-20-47(76)55(84)69-40(18-10-11-23-60)49(78)68-41(19-12-24-66-58(62)63)50(79)71-44(29-36-14-6-4-7-15-36)53(82)72-43(51(80)67-35(3)48(77)70-42)31-38-21-26-75(27-22-38)59(64)65/h4-9,14-17,34-35,38-47H,10-13,18-33,60-61H2,1-3H3,(H3,64,65)(H,67,80)(H,68,78)(H,69,84)(H,70,77)(H,71,79)(H,72,82)(H,73,81)(H,74,83)(H,86,87)(H4,62,63,66)/t35-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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22n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304053
PNG
(CHEMBL595677 | methyl 8-methyl-3-(4-(thiophen-3-yl...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(cc1)-c1ccsc1)N2C
Show InChI InChI=1/C20H23NO2S/c1-21-16-7-8-18(21)19(20(22)23-2)17(11-16)14-5-3-13(4-6-14)15-9-10-24-12-15/h3-6,9-10,12,16-19H,7-8,11H2,1-2H3/t16?,17-,18?,19+/s2
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26n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/s2
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27n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Plasma kallikrein


(Mus musculus)
BDBM50499241
PNG
(CHEMBL3735513)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
Show InChI InChI=1S/C56H84N16O11S2/c1-31(2)25-39-49(77)69-42(27-35-15-9-6-10-16-35)51(79)70-43(54(82)83)30-85-84-29-37(57)53(81)72-22-12-18-44(72)52(80)64-33(4)45(73)65-38(17-11-21-62-55(58)59)47(75)67-41(26-34-13-7-5-8-14-34)50(78)68-40(48(76)63-32(3)46(74)66-39)28-36-19-23-71(24-20-36)56(60)61/h5-10,13-16,31-33,36-44H,11-12,17-30,57H2,1-4H3,(H3,60,61)(H,63,76)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,78)(H,69,77)(H,70,79)(H,82,83)(H4,58,59,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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27n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50168070
PNG
(CHEMBL3798035)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(cc12)C#C
Show InChI InChI=1S/C21H24N2/c1-4-17-10-11-19-13-12-18-8-5-6-9-20(18)23(21(19)16-17)15-7-14-22(2)3/h1,5-6,8-11,16H,7,12-15H2,2-3H3
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27n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5...


Bioorg Med Chem 24: 2725-38 (2016)


Article DOI: 10.1016/j.bmc.2016.04.039
BindingDB Entry DOI: 10.7270/Q2CF9S1W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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31n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT ...


Bioorg Med Chem 24: 2725-38 (2016)


Article DOI: 10.1016/j.bmc.2016.04.039
BindingDB Entry DOI: 10.7270/Q2CF9S1W
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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32n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein catalytic domain E217A mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50168069
PNG
(CHEMBL3797621)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(cc12)C#CCO
Show InChI InChI=1S/C22H26N2O/c1-23(2)14-6-15-24-21-9-4-3-8-19(21)12-13-20-11-10-18(7-5-16-25)17-22(20)24/h3-4,8-11,17,25H,6,12-16H2,1-2H3
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35n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5...


Bioorg Med Chem 24: 2725-38 (2016)


Article DOI: 10.1016/j.bmc.2016.04.039
BindingDB Entry DOI: 10.7270/Q2CF9S1W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304045
PNG
(CHEMBL608703 | methyl 3-(4-chlorophenyl)-8-methyl-...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1/C16H20ClNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15+/s2
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39n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Plasma kallikrein


(Mus musculus)
BDBM50499237
PNG
(CHEMBL3735217)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
Show InChI InChI=1S/C59H91N17O11S2/c1-34(2)28-42-52(81)73-45(30-37-16-8-5-9-17-37)54(83)74-46(57(86)87)33-89-88-32-39(61)56(85)76-25-13-20-47(76)55(84)69-40(18-10-11-23-60)49(78)68-41(19-12-24-66-58(62)63)50(79)71-44(29-36-14-6-4-7-15-36)53(82)72-43(51(80)67-35(3)48(77)70-42)31-38-21-26-75(27-22-38)59(64)65/h4-9,14-17,34-35,38-47H,10-13,18-33,60-61H2,1-3H3,(H3,64,65)(H,67,80)(H,68,78)(H,69,84)(H,70,77)(H,71,79)(H,72,82)(H,73,81)(H,74,83)(H,86,87)(H4,62,63,66)/t35-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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43n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator (uPA)


(Mus musculus (Mouse))
BDBM50499240
PNG
(CHEMBL3735080)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C54H77N13O16S2/c1-27(2)19-35-45(74)63-39(23-43(71)72)49(78)65-41(53(82)83)26-85-84-25-34(55)52(81)67-16-4-5-42(67)51(80)58-28(3)44(73)59-36(20-29-6-10-32(69)11-7-29)48(77)64-40(24-68)50(79)62-38(22-31-14-17-66(18-15-31)54(56)57)47(76)61-37(46(75)60-35)21-30-8-12-33(70)13-9-30/h6-13,27-28,31,34-42,68-70H,4-5,14-26,55H2,1-3H3,(H3,56,57)(H,58,80)(H,59,73)(H,60,75)(H,61,76)(H,62,79)(H,63,74)(H,64,77)(H,65,78)(H,71,72)(H,82,83)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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45n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of mouse uPA for 15 mins using pyro-Glu-Gly-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Mus musculus)
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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50n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of mouse plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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54n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304054
PNG
(1-[3beta-(4-Thiophene-3-yl-phenyl)tropane-2beta-ca...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
Show InChI InChI=1/C47H52N4O2S2/c1-50-38-15-17-42(50)44(40(25-38)34-11-7-32(8-12-34)36-20-23-54-28-36)46(52)48-22-19-30-3-5-31(6-4-30)27-49-47(53)45-41(26-39-16-18-43(45)51(39)2)35-13-9-33(10-14-35)37-21-24-55-29-37/h3-14,20-21,23-24,28-29,38-45H,15-19,22,25-27H2,1-2H3,(H,48,52)(H,49,53)/t38?,39?,40-,41-,42?,43?,44-,45+/s2
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62n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499242
PNG
(CHEMBL3736473)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C55H89N17O12S2/c1-30(2)25-39-49(79)66-37(15-9-10-20-61-33(5)73)47(77)70-42(53(83)84)29-86-85-28-36(56)52(82)72-22-12-17-43(72)51(81)64-32(4)44(74)65-38(16-11-21-62-54(57)58)46(76)68-41(26-34-13-7-6-8-14-34)50(80)69-40(48(78)63-31(3)45(75)67-39)27-35-18-23-71(24-19-35)55(59)60/h6-8,13-14,30-32,35-43H,9-12,15-29,56H2,1-5H3,(H3,59,60)(H,61,73)(H,63,78)(H,64,81)(H,65,74)(H,66,79)(H,67,75)(H,68,76)(H,69,80)(H,70,77)(H,83,84)(H4,57,58,62)/t31-,32-,36-,37-,38-,39-,40-,41-,42+,43-/m0/s1
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64n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein for 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304051
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C39H46Cl2N4O2/c1-44-30-15-17-34(44)36(32(21-30)26-7-11-28(40)12-8-26)38(46)42-20-19-24-3-5-25(6-4-24)23-43-39(47)37-33(27-9-13-29(41)14-10-27)22-31-16-18-35(37)45(31)2/h3-14,30-37H,15-23H2,1-2H3,(H,42,46)(H,43,47)/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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65n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304055
PNG
(1,4-Di[3-(4-thiophene-3-yl-phenyl)tropane-2-carbon...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
Show InChI InChI=1/C46H50N4O2S2/c1-49-37-15-17-41(49)43(39(23-37)33-11-7-31(8-12-33)35-19-21-53-27-35)45(51)47-25-29-3-5-30(6-4-29)26-48-46(52)44-40(24-38-16-18-42(44)50(38)2)34-13-9-32(10-14-34)36-20-22-54-28-36/h3-14,19-22,27-28,37-44H,15-18,23-26H2,1-2H3,(H,47,51)(H,48,52)/t37?,38?,39-,40-,41?,42?,43-,44+/s2
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93n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304051
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C39H46Cl2N4O2/c1-44-30-15-17-34(44)36(32(21-30)26-7-11-28(40)12-8-26)38(46)42-20-19-24-3-5-25(6-4-24)23-43-39(47)37-33(27-9-13-29(41)14-10-27)22-31-16-18-35(37)45(31)2/h3-14,30-37H,15-23H2,1-2H3,(H,42,46)(H,43,47)/t30?,31?,32-,33-,34?,35?,36-,37+/s2
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100n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304050
PNG
(1-[3beta-(4-Chloro-phenyl)tropane-2beta-carbonyl-o...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)OCCn1cc(COC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)nn1
Show InChI InChI=1/C35H41Cl2N5O4/c1-40-26-11-13-30(40)32(28(17-26)21-3-7-23(36)8-4-21)34(43)45-16-15-42-19-25(38-39-42)20-46-35(44)33-29(22-5-9-24(37)10-6-22)18-27-12-14-31(33)41(27)2/h3-10,19,26-33H,11-18,20H2,1-2H3/t26?,27?,28-,29-,30?,31?,32-,33+/s2
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120n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499240
PNG
(CHEMBL3735080)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC1=O)C(O)=O
Show InChI InChI=1S/C54H77N13O16S2/c1-27(2)19-35-45(74)63-39(23-43(71)72)49(78)65-41(53(82)83)26-85-84-25-34(55)52(81)67-16-4-5-42(67)51(80)58-28(3)44(73)59-36(20-29-6-10-32(69)11-7-29)48(77)64-40(24-68)50(79)62-38(22-31-14-17-66(18-15-31)54(56)57)47(76)61-37(46(75)60-35)21-30-8-12-33(70)13-9-30/h6-13,27-28,31,34-42,68-70H,4-5,14-26,55H2,1-3H3,(H3,56,57)(H,58,80)(H,59,73)(H,60,75)(H,61,76)(H,62,79)(H,63,74)(H,64,77)(H,65,78)(H,71,72)(H,82,83)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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136n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein catalytic domain G99Y mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50168069
PNG
(CHEMBL3797621)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(cc12)C#CCO
Show InChI InChI=1S/C22H26N2O/c1-23(2)14-6-15-24-21-9-4-3-8-19(21)12-13-20-11-10-18(7-5-16-25)17-22(20)24/h3-4,8-11,17,25H,6,12-16H2,1-2H3
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150n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H]-5-HT uptake preincubated for 30 mins followed addition of [3H]-5HT ...


Bioorg Med Chem 24: 2725-38 (2016)


Article DOI: 10.1016/j.bmc.2016.04.039
BindingDB Entry DOI: 10.7270/Q2CF9S1W
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50304055
PNG
(1,4-Di[3-(4-thiophene-3-yl-phenyl)tropane-2-carbon...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
Show InChI InChI=1/C46H50N4O2S2/c1-49-37-15-17-41(49)43(39(23-37)33-11-7-31(8-12-33)35-19-21-53-27-35)45(51)47-25-29-3-5-30(6-4-29)26-48-46(52)44-40(24-38-16-18-42(44)50(38)2)34-13-9-32(10-14-34)36-20-22-54-28-36/h3-14,19-22,27-28,37-44H,15-18,23-26H2,1-2H3,(H,47,51)(H,48,52)/t37?,38?,39-,40-,41?,42?,43-,44+/s2
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160n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant SERT expressed in african gree...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304054
PNG
(1-[3beta-(4-Thiophene-3-yl-phenyl)tropane-2beta-ca...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(cc1)-c1ccsc1)C(=O)NCCc1ccc(CNC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(cc2)-c2ccsc2)N3C)cc1
Show InChI InChI=1/C47H52N4O2S2/c1-50-38-15-17-42(50)44(40(25-38)34-11-7-32(8-12-34)36-20-23-54-28-36)46(52)48-22-19-30-3-5-31(6-4-30)27-49-47(53)45-41(26-39-16-18-43(45)51(39)2)35-13-9-33(10-14-35)37-21-24-55-29-37/h3-14,20-21,23-24,28-29,38-45H,15-19,22,25-27H2,1-2H3,(H,48,52)(H,49,53)/t38?,39?,40-,41-,42?,43?,44-,45+/s2
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160n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Coagulation factor X and plasma kallikrein


(Homo sapiens (Human))
BDBM50499238
PNG
(CHEMBL3735263)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O
Show InChI InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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166n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein catalytic domain E217R mutant after 15 mins using H-D-Pro-Phe-Arg-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50304056
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCC1CCN(CC1)C(=O)[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
Show InChI InChI=1/C37H48Cl2N4O2/c1-41-28-11-13-32(41)34(30(21-28)24-3-7-26(38)8-4-24)36(44)40-18-15-23-16-19-43(20-17-23)37(45)35-31(25-5-9-27(39)10-6-25)22-29-12-14-33(35)42(29)2/h3-10,23,28-35H,11-22H2,1-2H3,(H,40,44)/t28?,29?,30-,31-,32?,33?,34+,35-/s2
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180n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant DAT expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50304048
PNG
(1-[3beta-(4-Chlorophenyl)tropane-2beta-carbonyl-am...)
Show SMILES CN1C2CCC1[C@@H]([C@H](C2)c1ccc(Cl)cc1)C(=O)NCCc1ccc(NC(=O)[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
Show InChI InChI=1/C38H44Cl2N4O2/c1-43-29-15-17-33(43)35(31(21-29)24-5-9-26(39)10-6-24)37(45)41-20-19-23-3-13-28(14-4-23)42-38(46)36-32(25-7-11-27(40)12-8-25)22-30-16-18-34(36)44(30)2/h3-14,29-36H,15-22H2,1-2H3,(H,41,45)(H,42,46)/t29?,30?,31-,32-,33?,34?,35-,36+/s2
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180n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green...


Bioorg Med Chem 17: 4900-9 (2009)


Article DOI: 10.1016/j.bmc.2009.06.007
BindingDB Entry DOI: 10.7270/Q24749Z2
More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM50499241
PNG
(CHEMBL3735513)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(CC2)C(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(O)=O
Show InChI InChI=1S/C56H84N16O11S2/c1-31(2)25-39-49(77)69-42(27-35-15-9-6-10-16-35)51(79)70-43(54(82)83)30-85-84-29-37(57)53(81)72-22-12-18-44(72)52(80)64-33(4)45(73)65-38(17-11-21-62-55(58)59)47(75)67-41(26-34-13-7-5-8-14-34)50(78)68-40(48(76)63-32(3)46(74)66-39)28-36-19-23-71(24-20-36)56(60)61/h5-10,13-16,31-33,36-44H,11-12,17-30,57H2,1-4H3,(H3,60,61)(H,63,76)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,78)(H,69,77)(H,70,79)(H,82,83)(H4,58,59,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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201n/an/an/an/an/an/an/an/a



Aarhus University

Curated by ChEMBL


Assay Description
Inhibition of human KLK1 after 15 mins using Val-Leu-Lys-p-nitroanilide as substrate


J Med Chem 58: 8868-76 (2015)

More data for this
Ligand-Target Pair
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