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BDBM50335602 CHEMBL1651094::Watasemycins B

SMILES: C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O

InChI Key: InChIKey=NOEXPDVJQLSPPC-ZXAISWHRSA-N

Data: 11 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50335602   
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
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT2B receptor expressed in baculovirus infected Sf9 cells


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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Article
PubMed
4.70E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2B receptor by radioligand displacement assay


J Nat Prod 73: 1922-6 (2010)


Article DOI: 10.1021/np100588c
BindingDB Entry DOI: 10.7270/Q2K64JBK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT6 receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT7A receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3C


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT3 receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50335602
PNG
(CHEMBL1651094 | Watasemycins B)
Show SMILES C[C@@H]1SC(=N[C@H]1[C@H]1SC[C@@](C)(N1C)C(O)=O)c1ccccc1O
Show InChI InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of the Philippines

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT5A receptor (unknown origin) by radioligand binding assay


J Nat Prod 80: 2360-2370 (2017)


BindingDB Entry DOI: 10.7270/Q24F1TB4
More data for this
Ligand-Target Pair