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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Histamine H1 receptor' and Ligand = 'BDBM50095890'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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2.20n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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8.70n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human cloned histamine H1 receptor


Bioorg Med Chem 16: 7291-301 (2008)


Article DOI: 10.1016/j.bmc.2008.06.030
BindingDB Entry DOI: 10.7270/Q2ZP45XW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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11n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by PDSP Ki Database




Neuropsychopharmacology 28: 519-26 (2003)


Article DOI: 10.1038/sj.npp.1300027
BindingDB Entry DOI: 10.7270/Q2833QKK
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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19n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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19n/an/an/an/an/an/an/an/a



Mayo Foundation for Medical Education and Research and Mayo Clinic

Curated by PDSP Ki Database




Life Sci 68: 29-39 (2000)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2057DHP
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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19n/an/an/an/an/an/an/an/a



Prestwick Chemical Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards human histamine H1 receptor


J Med Chem 47: 1303-14 (2004)


Article DOI: 10.1021/jm030480f
BindingDB Entry DOI: 10.7270/Q2FN16X5
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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21n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Binding affinity towards human H1 receptor


J Med Chem 44: 477-501 (2001)


BindingDB Entry DOI: 10.7270/Q24Q7VQH
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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21n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by PDSP Ki Database




Neuropsychopharmacology 18: 63-101 (1998)


Article DOI: 10.1016/S0893-133X(97)00112-7
BindingDB Entry DOI: 10.7270/Q2SF2TQB
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM50095890
PNG
(2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperaz...)
Show SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 |t:13|
Show InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
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n/an/a 40n/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from H1R in rat brain


Proc Natl Acad Sci USA 104: 3456-9 (2007)


Article DOI: 10.1073/pnas.0611417104
BindingDB Entry DOI: 10.7270/Q2HM59BK
More data for this
Ligand-Target Pair