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SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1

InChI Key: InChIKey=UAMIBPKKKLTAKG-BQYQJAHWSA-N

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 = 123515   
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
G-protein coupled receptor 4


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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US Patent
n/an/a 55n/an/an/an/a8.0n/a



Novartis AG

US Patent


Assay Description
Serial dilutions of compounds (stock in 10 mM DMSO) are prepared by first diluting the compounds in DMSO followed by a 1:50 dilution into assay buffe...

US Patent US8748435 (2014)


BindingDB Entry DOI: 10.7270/Q2F18XDK
More data for this
Ligand-Target Pair
G-protein coupled receptor 4


(Mus musculus)		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 1.29E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by ...

Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair
G-protein coupled receptor 4


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 110n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR4 expressed in African green monkey COS7 cells assessed as inhibition of pH 6.5-induced cAMP accumulation after 30 mi...

Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 930n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H3 receptor (unknown origin)

Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
PDB
MMDB

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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from recombinant human ERG expressed in HEK293 cells

Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair
G-protein coupled receptor 4


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 114n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins by HTRF assay

J Med Chem 60: 3672-3683 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01703
BindingDB Entry DOI: 10.7270/Q28P6349
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method

J Med Chem 60: 3672-3683 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01703
BindingDB Entry DOI: 10.7270/Q28P6349
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 930n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-R(-)-alpha-Methyl[imidazole-2.5(n)]histamine from human recombinant histamine H3 receptor expressed in CHOK1 cell membranes afte...

J Med Chem 60: 3672-3683 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01703
BindingDB Entry DOI: 10.7270/Q28P6349
More data for this
Ligand-Target Pair
G-protein coupled receptor 4


(Rattus norvegicus)		BDBM123515
PNG
(US8748435, 40)
Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
Show InChI InChI=1S/C27H37N5/c1-6-25-29-26-21(4)18-22(5)28-27(26)32(25)19-24-11-9-23(10-12-24)8-7-13-30-14-16-31(17-15-30)20(2)3/h7-12,18,20H,6,13-17,19H2,1-5H3/b8-7+
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n/an/a 800n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cA...

Bioorg Med Chem 25: 4512-4525 (2017)


Article DOI: 10.1016/j.bmc.2017.06.050
BindingDB Entry DOI: 10.7270/Q2NS0XB3
More data for this
Ligand-Target Pair