Marvin 2D Structure

Wt: 416.5 BDBM123510Purchase

Wt: 479.6 BDBM50175290

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 12 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
G-protein coupled receptor 4 (Homo sapiens (Human))	BDBM50175290 (CHEMBL3810385) Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc2Nc3ccc(CN4CCCCC4)cc3CCc2c1 Show InChI InChI=1S/C31H37N5/c1-4-29-34-30-21(2)16-22(3)32-31(30)36(29)20-24-9-13-28-26(18-24)11-10-25-17-23(8-12-27(25)33-28)19-35-14-6-5-7-15-35/h8-9,12-13,16-18,33H,4-7,10-11,14-15,19-20H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	7.2	n/a
Hokkaido University Curated by ChEMBL					Assay Description Antagonist activity at N-terminal HA-tagged GPR4 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP response elem...				ACS Med Chem Lett 7: 493-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00014 BindingDB Entry DOI: 10.7270/Q2833TZR
					More data for this Ligand-Target Pair
G-protein coupled receptor 4 (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/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 in presence of...				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 (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/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
G-protein coupled receptor 4 (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	74	n/a	n/a	n/a	n/a	8.0	n/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)	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse GPR4 expressed in HEK 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
G-protein coupled receptor 4 (Rattus norvegicus)	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at rat GPR4 expressed in HEK 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
Psychosine receptor (Homo sapiens (Human))	BDBM50175290 (CHEMBL3810385) Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc2Nc3ccc(CN4CCCCC4)cc3CCc2c1 Show InChI InChI=1S/C31H37N5/c1-4-29-34-30-21(2)16-22(3)32-31(30)36(29)20-24-9-13-28-26(18-24)11-10-25-17-23(8-12-27(25)33-28)19-35-14-6-5-7-15-35/h8-9,12-13,16-18,33H,4-7,10-11,14-15,19-20H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.2	n/a
Hokkaido University Curated by ChEMBL					Assay Description Antagonist activity at N-terminal HA-tagged TDAG8 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent cAMP res...				ACS Med Chem Lett 7: 493-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00014 BindingDB Entry DOI: 10.7270/Q2833TZR
					More data for this Ligand-Target Pair
Ovarian cancer G-protein coupled receptor 1 (Homo sapiens (Human))	BDBM50175290 (CHEMBL3810385) Show SMILES CCc1nc2c(C)cc(C)nc2n1Cc1ccc2Nc3ccc(CN4CCCCC4)cc3CCc2c1 Show InChI InChI=1S/C31H37N5/c1-4-29-34-30-21(2)16-22(3)32-31(30)36(29)20-24-9-13-28-26(18-24)11-10-25-17-23(8-12-27(25)33-28)19-35-14-6-5-7-15-35/h8-9,12-13,16-18,33H,4-7,10-11,14-15,19-20H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.2	n/a
Hokkaido University Curated by ChEMBL					Assay Description Antagonist activity at N-terminal HA-tagged OGR1 (unknown origin) expressed in HEK293 cells assessed as inhibition of pH dependent nuclear factor of ...				ACS Med Chem Lett 7: 493-7 (2016) Article DOI: 10.1021/acsmedchemlett.6b00014 BindingDB Entry DOI: 10.7270/Q2833TZR
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/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
Ovarian cancer G-protein coupled receptor 1 (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of OGR1 (unknown origin) expressed in human HeLa cells assessed as reduction in cAMP accumulation				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
Psychosine receptor (Homo sapiens (Human))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of TDAG8 (unknown origin) expressed in human HeLa cells assessed as reduction in cAMP accumulation				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))	BDBM123510 (US8748435, 35) Show SMILES CCc1nn2c(C)cc(C)nc2c1Cc1ccc(cc1)-c1nnc(o1)C1CCNCC1 Show InChI InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/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