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Compile Data Set for Download or QSAR

Found 948 hits with Last Name = 'gobec' and Initial = 's'   
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
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50174269
PNG
(1-(phenylsulfonyl)-4-(piperazin-1-yl)-1H-indole | ...)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCNCC1
Show InChI InChI=1S/C18H19N3O2S/c22-24(23,15-5-2-1-3-6-15)21-12-9-16-17(7-4-8-18(16)21)20-13-10-19-11-14-20/h1-9,12,19H,10-11,13-14H2
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0.300n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208263
PNG
(CHEMBL3884227)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNCc2ccccc2)CC1
Show InChI InChI=1S/C31H38N4O2S/c36-38(37,28-14-7-4-8-15-28)35-21-18-29-30(16-11-17-31(29)35)34-24-22-33(23-25-34)20-10-2-1-9-19-32-26-27-12-5-3-6-13-27/h3-8,11-18,21,32H,1-2,9-10,19-20,22-26H2
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208217
PNG
(CHEMBL3884195)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNC2CCN(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C33H41N5O2S/c39-41(40,30-11-5-2-6-12-30)38-22-17-31-32(13-7-14-33(31)38)37-25-23-35(24-26-37)19-8-18-34-29-15-20-36(21-16-29)27-28-9-3-1-4-10-28/h1-7,9-14,17,22,29,34H,8,15-16,18-21,23-27H2
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208258
PNG
(CHEMBL3885186)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C37H43N5O2S/c43-45(44,29-13-4-3-5-14-29)42-24-21-32-35(19-12-20-36(32)42)41-27-25-40(26-28-41)23-11-2-1-10-22-38-37-30-15-6-8-17-33(30)39-34-18-9-7-16-31(34)37/h3-6,8,12-15,17,19-21,24H,1-2,7,9-11,16,18,22-23,25-28H2,(H,38,39)
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2n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208254
PNG
(CHEMBL3883921)
Show SMILES CN(CCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C30H36N4O2S/c1-31(25-26-11-4-2-5-12-26)18-8-9-19-32-21-23-33(24-22-32)29-15-10-16-30-28(29)17-20-34(30)37(35,36)27-13-6-3-7-14-27/h2-7,10-17,20H,8-9,18-19,21-25H2,1H3
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4n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208256
PNG
(CHEMBL3884618)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C34H37N5O2S/c40-42(41,26-10-2-1-3-11-26)39-21-18-29-32(16-8-17-33(29)39)38-24-22-37(23-25-38)20-9-19-35-34-27-12-4-6-14-30(27)36-31-15-7-5-13-28(31)34/h1-4,6,8,10-12,14,16-18,21H,5,7,9,13,15,19-20,22-25H2,(H,35,36)
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6n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208262
PNG
(CHEMBL3884312)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCNCc2ccccc2)CC1
Show InChI InChI=1S/C29H34N4O2S/c34-36(35,26-12-5-2-6-13-26)33-19-16-27-28(14-9-15-29(27)33)32-22-20-31(21-23-32)18-8-7-17-30-24-25-10-3-1-4-11-25/h1-6,9-16,19,30H,7-8,17-18,20-24H2
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208214
PNG
(CHEMBL3884858)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C36H41N5O2S/c42-44(43,28-12-3-1-4-13-28)41-23-20-31-34(18-11-19-35(31)41)40-26-24-39(25-27-40)22-10-2-9-21-37-36-29-14-5-7-16-32(29)38-33-17-8-6-15-30(33)36/h1,3-5,7,11-14,16,18-20,23H,2,6,8-10,15,17,21-22,24-27H2,(H,37,38)
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208259
PNG
(CHEMBL3884704)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCNCc2ccccc2)CC1
Show InChI InChI=1S/C30H36N4O2S/c35-37(36,27-13-6-2-7-14-27)34-20-17-28-29(15-10-16-30(28)34)33-23-21-32(22-24-33)19-9-3-8-18-31-25-26-11-4-1-5-12-26/h1-2,4-7,10-17,20,31H,3,8-9,18-19,21-25H2
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8n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208260
PNG
(CHEMBL3884988)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C33H35N5O2S/c39-41(40,25-9-2-1-3-10-25)38-19-17-28-31(15-8-16-32(28)38)37-23-21-36(22-24-37)20-18-34-33-26-11-4-6-13-29(26)35-30-14-7-5-12-27(30)33/h1-4,6,8-11,13,15-17,19H,5,7,12,14,18,20-24H2,(H,34,35)
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208253
PNG
(CHEMBL3884867)
Show SMILES CN(CCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C29H34N4O2S/c1-30(24-25-10-4-2-5-11-25)17-9-18-31-20-22-32(23-21-31)28-14-8-15-29-27(28)16-19-33(29)36(34,35)26-12-6-3-7-13-26/h2-8,10-16,19H,9,17-18,20-24H2,1H3
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208257
PNG
(CHEMBL3884709)
Show SMILES CN(CCCCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C31H38N4O2S/c1-32(26-27-12-5-2-6-13-27)19-9-4-10-20-33-22-24-34(25-23-33)30-16-11-17-31-29(30)18-21-35(31)38(36,37)28-14-7-3-8-15-28/h2-3,5-8,11-18,21H,4,9-10,19-20,22-26H2,1H3
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10n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208261
PNG
(CHEMBL3885452)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNCc2ccccc2)CC1
Show InChI InChI=1S/C27H30N4O2S/c32-34(33,24-10-5-2-6-11-24)31-16-14-25-26(12-7-13-27(25)31)30-20-18-29(19-21-30)17-15-28-22-23-8-3-1-4-9-23/h1-14,16,28H,15,17-22H2
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12n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208255
PNG
(CHEMBL3885238)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNC2CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C31H37N5O2S/c37-39(38,28-10-5-2-6-11-28)36-18-15-29-30(12-7-13-31(29)36)35-22-20-33(21-23-35)19-16-32-27-14-17-34(25-27)24-26-8-3-1-4-9-26/h1-13,15,18,27,32H,14,16-17,19-25H2
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13n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208212
PNG
(CHEMBL3883443)
Show SMILES CN(CCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C28H32N4O2S/c1-29(23-24-9-4-2-5-10-24)17-18-30-19-21-31(22-20-30)27-13-8-14-28-26(27)15-16-32(28)35(33,34)25-11-6-3-7-12-25/h2-16H,17-23H2,1H3
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15n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208252
PNG
(CHEMBL3884154)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCNCc2ccccc2)CC1
Show InChI InChI=1S/C28H32N4O2S/c33-35(34,25-11-5-2-6-12-25)32-18-15-26-27(13-7-14-28(26)32)31-21-19-30(20-22-31)17-8-16-29-23-24-9-3-1-4-10-24/h1-7,9-15,18,29H,8,16-17,19-23H2
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208213
PNG
(CHEMBL3884254)
Show SMILES Cl.O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCNC2CCN(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C34H43N5O2S.ClH/c40-42(41,31-12-5-2-6-13-31)39-23-18-32-33(14-9-15-34(32)39)38-26-24-36(25-27-38)20-8-7-19-35-30-16-21-37(22-17-30)28-29-10-3-1-4-11-29;/h1-6,9-15,18,23,30,35H,7-8,16-17,19-22,24-28H2;1H
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16n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50027377
PNG
(CHEMBL3338395)
Show SMILES COCCN(C[C@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208218
PNG
(CHEMBL3883432)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C39H47N5O2S/c45-47(46,31-15-6-5-7-16-31)44-26-23-34-37(21-14-22-38(34)44)43-29-27-42(28-30-43)25-13-4-2-1-3-12-24-40-39-32-17-8-10-19-35(32)41-36-20-11-9-18-33(36)39/h5-8,10,14-17,19,21-23,26H,1-4,9,11-13,18,20,24-25,27-30H2,(H,40,41)
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208216
PNG
(CHEMBL3884690)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCCCCCCNc2c3CCCCc3nc3ccccc23)CC1
Show InChI InChI=1S/C38H45N5O2S/c44-46(45,30-14-5-4-6-15-30)43-25-22-33-36(20-13-21-37(33)43)42-28-26-41(27-29-42)24-12-3-1-2-11-23-39-38-31-16-7-9-18-34(31)40-35-19-10-8-17-32(35)38/h4-7,9,13-16,18,20-22,25H,1-3,8,10-12,17,19,23-24,26-29H2,(H,39,40)
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36n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (human))
BDBM50208215
PNG
(CHEMBL3883620)
Show SMILES O=S(=O)(c1ccccc1)n1ccc2c(cccc12)N1CCN(CCNC2CCN(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C32H39N5O2S/c38-40(39,29-10-5-2-6-11-29)37-20-16-30-31(12-7-13-32(30)37)36-24-22-34(23-25-36)21-17-33-28-14-18-35(19-15-28)26-27-8-3-1-4-9-27/h1-13,16,20,28,33H,14-15,17-19,21-26H2
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39n/an/an/an/an/an/an/an/a



Jagiellonian University Collegium Medicum

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter


Eur J Med Chem 124: 63-81 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.016
BindingDB Entry DOI: 10.7270/Q2PZ5BT8
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337102
PNG
((S)-1-(2-(Diphenylmethyl)benzamido)ethaneboronate ...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
Show InChI InChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1
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63n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)


Article DOI: 10.1021/ml100260x
BindingDB Entry DOI: 10.7270/Q25H7GJZ
More data for this
Ligand-Target Pair
D-alanyl-D-alanine carboxypeptidase


(Actinomadura sp. (strain R39))
BDBM50337101
PNG
((S)-1-(2-(Naphthalen-2-ylcarbonyl)benzamido)ethane...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)c1ccc2ccccc2c1)B(O)O
Show InChI InChI=1S/C20H18BNO4/c1-13(21(25)26)22-20(24)18-9-5-4-8-17(18)19(23)16-11-10-14-6-2-3-7-15(14)12-16/h2-13,25-26H,1H3,(H,22,24)/t13-/m1/s1
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105n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Actinomadura R39 PBP after 60 mins


ACS Med Chem Lett 2: 219-223 (2011)


Article DOI: 10.1021/ml100260x
BindingDB Entry DOI: 10.7270/Q25H7GJZ
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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107n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335199
PNG
(3-Acetyl-7-(4-hydroxyphenyl)-2H-chromen-2-one | CH...)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccc(O)cc1
Show InChI InChI=1S/C17H12O4/c1-10(18)15-8-13-3-2-12(9-16(13)21-17(15)20)11-4-6-14(19)7-5-11/h2-9,19H,1H3
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143n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


J Med Chem 54: 248-61 (2011)


Article DOI: 10.1021/jm101104z
BindingDB Entry DOI: 10.7270/Q2QV3NG1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335195
PNG
(3-Acetyl-2-oxo-2H-chromen-7-yl trifluoromethanesul...)
Show SMILES CC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
Show InChI InChI=1S/C12H7F3O6S/c1-6(16)9-4-7-2-3-8(5-10(7)20-11(9)17)21-22(18,19)12(13,14)15/h2-5H,1H3
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173n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


J Med Chem 54: 248-61 (2011)


Article DOI: 10.1021/jm101104z
BindingDB Entry DOI: 10.7270/Q2QV3NG1
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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220n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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300n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335198
PNG
(3-Acetyl-7-(4-methoxyphenyl)-2H-chromen-2-one | CH...)
Show SMILES COc1ccc(cc1)-c1ccc2cc(C(C)=O)c(=O)oc2c1
Show InChI InChI=1S/C18H14O4/c1-11(19)16-9-14-4-3-13(10-17(14)22-18(16)20)12-5-7-15(21-2)8-6-12/h3-10H,1-2H3
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585n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


J Med Chem 54: 248-61 (2011)


Article DOI: 10.1021/jm101104z
BindingDB Entry DOI: 10.7270/Q2QV3NG1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335197
PNG
(3-Acetyl-7-para-tolyl-2H-chromen-2-one | CHEMBL165...)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccc(C)cc1
Show InChI InChI=1S/C18H14O3/c1-11-3-5-13(6-4-11)14-7-8-15-9-16(12(2)19)18(20)21-17(15)10-14/h3-10H,1-2H3
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585n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


J Med Chem 54: 248-61 (2011)


Article DOI: 10.1021/jm101104z
BindingDB Entry DOI: 10.7270/Q2QV3NG1
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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810n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50335196
PNG
(3-Acetyl-7-phenyl-2H-chromen-2-one | CHEMBL1650699)
Show SMILES CC(=O)c1cc2ccc(cc2oc1=O)-c1ccccc1
Show InChI InChI=1S/C17H12O3/c1-11(18)15-9-14-8-7-13(10-16(14)20-17(15)19)12-5-3-2-4-6-12/h2-10H,1H3
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911n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of...


J Med Chem 54: 248-61 (2011)


Article DOI: 10.1021/jm101104z
BindingDB Entry DOI: 10.7270/Q2QV3NG1
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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2.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354254
PNG
(CHEMBL1836506)
Show SMILES Clc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
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2.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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2.73E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354245
PNG
(CHEMBL1836519)
Show SMILES O=c1nc(SCC2CCCCC2)nc(SCc2ccccc2)[nH]1
Show InChI InChI=1S/C17H21N3OS2/c21-15-18-16(22-11-13-7-3-1-4-8-13)20-17(19-15)23-12-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,19,20,21)
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3.30E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354244
PNG
(CHEMBL1836467)
Show SMILES [O-][N+](=O)c1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-5-2-1-3-6-12)20-17(19-15)26-11-13-7-4-8-14(9-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
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3.30E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
MurA (E. coli)


(Escherichia coli K-12 (Enterobacteria))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1
Show InChI InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/m0/s1
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3.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
MurA (S. aureus)


(Staphylococcus aureus (Firmicutes))
BDBM119091
PNG
(Feglymicin (compound 30))
Show SMILES CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c1cc(O)cc(O)c1)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1)c1cc(O)cc(O)c1
Show InChI InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72+,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





Bioorg Chem 55: 2-15 (2014)


Article DOI: 10.1016/j.bioorg.2014.03.008
BindingDB Entry DOI: 10.7270/Q2ZG6QWR
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354234
PNG
(CHEMBL1836469)
Show SMILES Clc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-9-5-4-8-13(14)11-24-17-20-15(22)19-16(21-17)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20,21,22)
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3.60E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by spectrophotometry


J Med Chem 55: 7417-24 (2012)


Article DOI: 10.1021/jm300841n
BindingDB Entry DOI: 10.7270/Q2125TR9
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354255
PNG
(CHEMBL1836468)
Show SMILES [O-][N+](=O)c1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14N4O3S2/c22-15-18-16(25-10-12-4-2-1-3-5-12)20-17(19-15)26-11-13-6-8-14(9-7-13)21(23)24/h1-9H,10-11H2,(H,18,19,20,22)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354256
PNG
(CHEMBL1836460)
Show SMILES COc1ccccc1CSc1nc(SCc2ccccc2)nc(=O)[nH]1
Show InChI InChI=1S/C18H17N3O2S2/c1-23-15-10-6-5-9-14(15)12-25-18-20-16(22)19-17(21-18)24-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,20,21,22)
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4.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354254
PNG
(CHEMBL1836506)
Show SMILES Clc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)cc1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
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4.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate ...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354232
PNG
(CHEMBL1836470)
Show SMILES Clc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-4-7-13(9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20,21,22)
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4.50E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Partial mixed-type inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as su...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50425030
PNG
(CHEMBL2312216)
Show SMILES Oc1c(CNCC#N)cc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C12H10N4O3/c13-3-5-14-7-8-6-10(16(18)19)9-2-1-4-15-11(9)12(8)17/h1-2,4,6,14,17H,5,7H2
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5.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant cathepsin B endopeptidase activity using Z-Arg-Arg-AMC substrate assessed as inhibition constant for en...


J Med Chem 56: 521-33 (2013)


Article DOI: 10.1021/jm301544x
BindingDB Entry DOI: 10.7270/Q24Q7W9J
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50354232
PNG
(CHEMBL1836470)
Show SMILES Clc1cccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)c1
Show InChI InChI=1S/C17H14ClN3OS2/c18-14-8-4-7-13(9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20,21,22)
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5.40E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Reversible inhibition of human recombinant cathepsin B assessed as formation of fluorescent degradation product AMC using Z-Arg-Arg-AMC as substrate ...


Eur J Med Chem 46: 4648-56 (2011)


Article DOI: 10.1016/j.ejmech.2011.08.005
BindingDB Entry DOI: 10.7270/Q2M045TJ
More data for this
Ligand-Target Pair
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