BDBM50524648 CHEMBL4579120

SMILES: [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3

InChI Key: InChIKey=IUTIFFCHHGVIJE-DQROVBKRSA-N

Data: 6 KI  6 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 12 hits for monomerid = 50524648   

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
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] mesulergine from human recombinant 5-HT2C receptor measured after 120 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] mesulergine from human recombinant 5-HT2C receptor measured after 120 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50524648 (CHEMBL4579120) Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r| Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Ireland Galway Curated by ChEMBL					Assay Description Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method				Eur J Med Chem 176: 292-309 (2019) Article DOI: 10.1016/j.ejmech.2019.04.064
					More data for this Ligand-Target Pair