Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 476.6 BDBM50083088

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

Found 3 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
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50083088 ((S)-4-(3-{3-[4-((R)-2-Hydroxy-1-phenyl-ethylamino)...) Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)CC1)c1ccccc1 Show InChI InChI=1S/C28H36N4O3/c33-18-27(21-5-2-1-3-6-21)30-23-10-13-32(14-11-23)12-4-7-22-17-29-26-9-8-20(16-25(22)26)15-24-19-35-28(34)31-24/h1-3,5-6,8-9,16-17,23-24,27,29-30,33H,4,7,10-15,18-19H2,(H,31,34)/t24-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells				J Med Chem 42: 4981-5001 (2000) BindingDB Entry DOI: 10.7270/Q20P0Z77
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1B (Homo sapiens (Human))	BDBM50083088 ((S)-4-(3-{3-[4-((R)-2-Hydroxy-1-phenyl-ethylamino)...) Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)CC1)c1ccccc1 Show InChI InChI=1S/C28H36N4O3/c33-18-27(21-5-2-1-3-6-21)30-23-10-13-32(14-11-23)12-4-7-22-17-29-26-9-8-20(16-25(22)26)15-24-19-35-28(34)31-24/h1-3,5-6,8-9,16-17,23-24,27,29-30,33H,4,7,10-15,18-19H2,(H,31,34)/t24-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells				J Med Chem 42: 4981-5001 (2000) BindingDB Entry DOI: 10.7270/Q20P0Z77
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1D (Homo sapiens (Human))	BDBM50083088 ((S)-4-(3-{3-[4-((R)-2-Hydroxy-1-phenyl-ethylamino)...) Show SMILES OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)CC1)c1ccccc1 Show InChI InChI=1S/C28H36N4O3/c33-18-27(21-5-2-1-3-6-21)30-23-10-13-32(14-11-23)12-4-7-22-17-29-26-9-8-20(16-25(22)26)15-24-19-35-28(34)31-24/h1-3,5-6,8-9,16-17,23-24,27,29-30,33H,4,7,10-15,18-19H2,(H,31,34)/t24-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	6	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor				J Med Chem 42: 4981-5001 (2000) BindingDB Entry DOI: 10.7270/Q20P0Z77
					More data for this Ligand-Target Pair