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3 similar compounds to monomer 50229843

Compile data set for download or QSAR
Wt: 377.4
BDBM50031448
Purchase
Wt: 350.4
BDBM50229842
Wt: 256.2
BDBM50229858

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50031448,50229842,50229858   
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
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50031448
PNG
(CHEMBL3358494)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H27N3O2/c27-23(22-18-19-8-4-5-11-21(19)28-22)24-12-6-7-13-25-14-16-26(17-15-25)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,24,27)
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4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


J Med Chem 57: 9578-97 (2014)


Article DOI: 10.1021/jm501119j
BindingDB Entry DOI: 10.7270/Q2571DM0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50031448
PNG
(CHEMBL3358494)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H27N3O2/c27-23(22-18-19-8-4-5-11-21(19)28-22)24-12-6-7-13-25-14-16-26(17-15-25)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,24,27)
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


J Med Chem 57: 9578-97 (2014)


Article DOI: 10.1021/jm501119j
BindingDB Entry DOI: 10.7270/Q2571DM0
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM50031448
PNG
(CHEMBL3358494)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H27N3O2/c27-23(22-18-19-8-4-5-11-21(19)28-22)24-12-6-7-13-25-14-16-26(17-15-25)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,24,27)
MMDB

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392n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 9578-97 (2014)


Article DOI: 10.1021/jm501119j
BindingDB Entry DOI: 10.7270/Q2571DM0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50031448
PNG
(CHEMBL3358494)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H27N3O2/c27-23(22-18-19-8-4-5-11-21(19)28-22)24-12-6-7-13-25-14-16-26(17-15-25)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,24,27)
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>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2C receptor (unknown origin)


J Med Chem 57: 9578-97 (2014)


Article DOI: 10.1021/jm501119j
BindingDB Entry DOI: 10.7270/Q2571DM0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50031448
PNG
(CHEMBL3358494)
Show SMILES O=C(NCCCCN1CCN(CC1)c1ccccc1)c1cc2ccccc2o1
Show InChI InChI=1S/C23H27N3O2/c27-23(22-18-19-8-4-5-11-21(19)28-22)24-12-6-7-13-25-14-16-26(17-15-25)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,24,27)
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>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


J Med Chem 57: 9578-97 (2014)


Article DOI: 10.1021/jm501119j
BindingDB Entry DOI: 10.7270/Q2571DM0
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50229858
PNG
(CHEMBL101730)
Show SMILES NCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)
PDB

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n/an/a 3.02E+4n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells


J Med Chem 35: 2979-83 (1992)


Article DOI: 10.1021/jm00094a007
BindingDB Entry DOI: 10.7270/Q29G5Q2Q
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50229842
PNG
(CHEMBL90119)
Show SMILES CCCCCOC(=O)CCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C11H18N4O5S2/c1-2-3-4-7-20-9(17)6-5-8(16)13-10-14-15-11(21-10)22(12,18)19/h2-7H2,1H3,(H2,12,18,19)(H,13,14,16)
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PubMed
n/an/a 390n/an/an/an/an/an/a



Istituto Chimico Internazionale Dr. G. Rende

Curated by ChEMBL


Assay Description
Inhibition of Carbonic anhydrase enzyme in rabbits


J Med Chem 35: 2697-703 (1992)


Article DOI: 10.1021/jm00092a021
BindingDB Entry DOI: 10.7270/Q2K076G9
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 2)
BDBM50229858
PNG
(CHEMBL101730)
Show SMILES NCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells


J Med Chem 35: 2979-83 (1992)


Article DOI: 10.1021/jm00094a007
BindingDB Entry DOI: 10.7270/Q29G5Q2Q
More data for this
Ligand-Target Pair