BDBM50459622 CHEMBL4217581

SMILES: CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC

InChI Key: InChIKey=XHCRFTMDFBOFDU-IFMALSPDSA-N

Data: 5 KI  1 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 6 hits for monomerid = 50459622   

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
Synaptic vesicular amine transporter (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e...				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair
Synaptic vesicular amine transporter (Homo sapiens (Human))	BDBM50459622 (CHEMBL4217581) Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Organix Inc Curated by ChEMBL					Assay Description Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addit...				J Med Chem 61: 9121-9131 (2018) Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9
					More data for this Ligand-Target Pair