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BDBM50167066 CHEMBL3800400

SMILES: COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1

InChI Key: InChIKey=PNROEQYQIZJINW-KSYWNVGFNA-N

Data: 7 KI  2 EC50

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 9 hits for monomerid = 50167066   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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0.480n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Mus musculus)
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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5.80n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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1.70E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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3.20E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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3.30E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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5.70E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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1.10E+4n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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n/an/an/an/a 22n/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK293 cells after 90 mins by beta-arrestin assay


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50167066
PNG
(CHEMBL3800400)
Show SMILES COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1 |r|
Show InChI InChI=1/C29H32N2O5/c1-35-27-18-21(9-13-26(27)36-17-5-8-20-6-3-2-4-7-20)15-16-30-19-25(33)22-10-12-24(32)29-23(22)11-14-28(34)31-29/h2-4,6-7,9-14,18,25,30,32-33H,5,8,15-17,19H2,1H3,(H,31,34)/t25-/s2
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n/an/an/an/a 6.20n/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected with Gqs5 protein assessed as [3H]IP3 accumulation after 120 mins by...


Bioorg Med Chem 24: 2641-53 (2016)


Article DOI: 10.1016/j.bmc.2016.04.028
BindingDB Entry DOI: 10.7270/Q2ZC84S3
More data for this
Ligand-Target Pair