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BDBM50411713 CHEMBL255620

SMILES: CN(C)c1nc2cc3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCc3cc2o1

InChI Key: InChIKey=YZVLQPHHXCJUBM-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 = 50411713   
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))
BDBM50411713
PNG
(CHEMBL255620)
Show SMILES CN(C)c1nc2cc3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCc3cc2o1
Show InChI InChI=1S/C29H33N7OS/c1-19-9-10-22-23(7-5-8-24(22)30-19)27-32-33-29(35(27)4)38-16-6-13-36-14-11-20-17-25-26(18-21(20)12-15-36)37-28(31-25)34(2)3/h5,7-10,17-18H,6,11-16H2,1-4H3
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
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))
BDBM50411713
PNG
(CHEMBL255620)
Show SMILES CN(C)c1nc2cc3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCc3cc2o1
Show InChI InChI=1S/C29H33N7OS/c1-19-9-10-22-23(7-5-8-24(22)30-19)27-32-33-29(35(27)4)38-16-6-13-36-14-11-20-17-25-26(18-21(20)12-15-36)37-28(31-25)34(2)3/h5,7-10,17-18H,6,11-16H2,1-4H3
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PC sid
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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))
BDBM50411713
PNG
(CHEMBL255620)
Show SMILES CN(C)c1nc2cc3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCc3cc2o1
Show InChI InChI=1S/C29H33N7OS/c1-19-9-10-22-23(7-5-8-24(22)30-19)27-32-33-29(35(27)4)38-16-6-13-36-14-11-20-17-25-26(18-21(20)12-15-36)37-28(31-25)34(2)3/h5,7-10,17-18H,6,11-16H2,1-4H3
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PubMed
>3.16E+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))
BDBM50411713
PNG
(CHEMBL255620)
Show SMILES CN(C)c1nc2cc3CCN(CCCSc4nnc(-c5cccc6nc(C)ccc56)n4C)CCc3cc2o1
Show InChI InChI=1S/C29H33N7OS/c1-19-9-10-22-23(7-5-8-24(22)30-19)27-32-33-29(35(27)4)38-16-6-13-36-14-11-20-17-25-26(18-21(20)12-15-36)37-28(31-25)34(2)3/h5,7-10,17-18H,6,11-16H2,1-4H3
PDB
MMDB

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n/an/a 2.00E+4n/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