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BDBM50091349 CHEMBL3582271

SMILES: COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12

InChI Key: InChIKey=MGYNRIYGDOFIPG-UHFFFAOYSA-N

Data: 3 KI  3 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 6 hits for monomerid = 50091349   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
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4.70n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.30n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
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21n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
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PubMed
n/an/a 34n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50091349
PNG
(CHEMBL3582271)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C35H30N6O7S/c1-46-29-16-25-26(17-30(29)47-2)38-34(39-32(25)36)40-9-11-41(12-10-40)35(49)37-18-3-6-21(24(13-18)33(44)45)31-22-7-4-19(42)14-27(22)48-28-15-20(43)5-8-23(28)31/h3-8,13-17,42H,9-12H2,1-2H3,(H,37,49)(H,44,45)(H2,36,38,39)
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Article
PubMed
n/an/a 8.80n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfected in CHO cell membranes after 2 hrs by microplate scintillation count...


ACS Med Chem Lett 6: 502-6 (2015)


Article DOI: 10.1021/ml5004298
BindingDB Entry DOI: 10.7270/Q2VM4DZM
More data for this
Ligand-Target Pair