new BindingDB logo
myBDB logout

BDBM50415920 CHEMBL1098442

SMILES: C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1

InChI Key: InChIKey=QFKNUCVKOWGNCX-LBPRGKRZSA-N

Data: 6 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 6 hits for monomerid = 50415920   
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
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 28.2n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at GsalphaS-fused human histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 7.76n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at GsalphaS-fused guinea pig histamine H2 receptor expressed in Sf9 cells by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 39.8n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activit...


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Activity at human recombinant GAIP-fused histamine H4 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 by steady-state GTPase activ...


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50415920
PNG
(CHEMBL1098442)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1sc(N)nc1C)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay


Bioorg Med Chem Lett 20: 3173-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.082
BindingDB Entry DOI: 10.7270/Q2RF5W9M
More data for this
Ligand-Target Pair