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SMILES: Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3cc4nc(oc4cc3CC2)C(F)(F)F)n1C

InChI Key: InChIKey=WHKXNUMKCCTWNI-UHFFFAOYSA-N

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 = 50411707   
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))
BDBM50411707
PNG
(CHEMBL402016)
Show SMILES Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3cc4nc(oc4cc3CC2)C(F)(F)F)n1C
Show InChI InChI=1S/C28H27F3N6OS/c1-17-7-8-20-21(5-3-6-22(20)32-17)25-34-35-27(36(25)2)39-14-4-11-37-12-9-18-15-23-24(16-19(18)10-13-37)38-26(33-23)28(29,30)31/h3,5-8,15-16H,4,9-14H2,1-2H3
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Article
PubMed
50.1n/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))
BDBM50411707
PNG
(CHEMBL402016)
Show SMILES Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3cc4nc(oc4cc3CC2)C(F)(F)F)n1C
Show InChI InChI=1S/C28H27F3N6OS/c1-17-7-8-20-21(5-3-6-22(20)32-17)25-34-35-27(36(25)2)39-14-4-11-37-12-9-18-15-23-24(16-19(18)10-13-37)38-26(33-23)28(29,30)31/h3,5-8,15-16H,4,9-14H2,1-2H3
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>631n/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))
BDBM50411707
PNG
(CHEMBL402016)
Show SMILES Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3cc4nc(oc4cc3CC2)C(F)(F)F)n1C
Show InChI InChI=1S/C28H27F3N6OS/c1-17-7-8-20-21(5-3-6-22(20)32-17)25-34-35-27(36(25)2)39-14-4-11-37-12-9-18-15-23-24(16-19(18)10-13-37)38-26(33-23)28(29,30)31/h3,5-8,15-16H,4,9-14H2,1-2H3
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>1.58E+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))
BDBM50411707
PNG
(CHEMBL402016)
Show SMILES Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3cc4nc(oc4cc3CC2)C(F)(F)F)n1C
Show InChI InChI=1S/C28H27F3N6OS/c1-17-7-8-20-21(5-3-6-22(20)32-17)25-34-35-27(36(25)2)39-14-4-11-37-12-9-18-15-23-24(16-19(18)10-13-37)38-26(33-23)28(29,30)31/h3,5-8,15-16H,4,9-14H2,1-2H3
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n/an/a 1.00E+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