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BDBM50411641 CHEMBL256651

SMILES: CCc1nc2cc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3cc2o1

InChI Key: InChIKey=JCUBTYXXBDFOHF-UHFFFAOYSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50411641   
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))
BDBM50411641
PNG
(CHEMBL256651)
Show SMILES CCc1nc2cc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3cc2o1
Show InChI InChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
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PubMed
25.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay


Bioorg Med Chem Lett 18: 901-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.066
BindingDB Entry DOI: 10.7270/Q2MK6F32
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50411641
PNG
(CHEMBL256651)
Show SMILES CCc1nc2cc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3cc2o1
Show InChI InChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
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>501n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay


Bioorg Med Chem Lett 18: 901-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.066
BindingDB Entry DOI: 10.7270/Q2MK6F32
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50411641
PNG
(CHEMBL256651)
Show SMILES CCc1nc2cc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3cc2o1
Show InChI InChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
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>2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor by FLIPR assay


Bioorg Med Chem Lett 18: 901-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.066
BindingDB Entry DOI: 10.7270/Q2MK6F32
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50411641
PNG
(CHEMBL256651)
Show SMILES CCc1nc2cc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3cc2o1
Show InChI InChI=1S/C25H27F2N5OS/c1-3-23-28-21-14-16-7-10-32(11-8-17(16)15-22(21)33-23)9-4-12-34-25-30-29-24(31(25)2)18-5-6-19(26)20(27)13-18/h5-6,13-15H,3-4,7-12H2,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from human ERG


Bioorg Med Chem Lett 18: 901-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.066
BindingDB Entry DOI: 10.7270/Q2MK6F32
More data for this
Ligand-Target Pair