BDBM50012600 CHEMBL3260834

SMILES: C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1

InChI Key: InChIKey=ZKAWQNXBSWWWNG-CQSZACIVSA-N

Data: 2 KI  2 IC50

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 4 hits for monomerid = 50012600   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50012600 (CHEMBL3260834) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis				Bioorg Med Chem Lett 24: 2079-85 (2014) Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50012600 (CHEMBL3260834) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis				Bioorg Med Chem Lett 24: 2079-85 (2014) Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50012600 (CHEMBL3260834) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay				Bioorg Med Chem Lett 24: 2079-85 (2014) Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50012600 (CHEMBL3260834) Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay				Bioorg Med Chem Lett 24: 2079-85 (2014) Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH
					More data for this Ligand-Target Pair