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BDBM50415917 CHEMBL1096429

SMILES: C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1

InChI Key: InChIKey=NTHUVTORAXKPJS-ZDUSSCGKSA-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 = 50415917   
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


(Cavia porcellus (domestic guinea pig))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 25.1n/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 H2 Receptor


(Homo sapiens (Human))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
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UniChem
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n/an/an/an/a 79.4n/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 H4 receptor


(Homo sapiens (Human))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
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n/an/an/an/a 2.63n/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))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
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n/an/an/an/a 832n/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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.86n/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 H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50415917
PNG
(CHEMBL1096429)
Show SMILES C[C@@H](CC(=O)NC(N)=NCCCc1cnc[nH]1)c1ccccc1 |r,w:8.8|
Show InChI InChI=1S/C17H23N5O/c1-13(14-6-3-2-4-7-14)10-16(23)22-17(18)20-9-5-8-15-11-19-12-21-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,19,21)(H3,18,20,22,23)/t13-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 24.0n/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