BDBM50531921 CHEMBL4544914::US10676469, Compound 148

SMILES: CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1

InChI Key: InChIKey=MLAUBNUNAKNFHB-LJQANCHMSA-N

Data: 5 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 7 hits for monomerid = 50531921   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
BLACKTHORN THERAPEUTICS, INC.; THE SCRIPPS RESEARCH INSTITUTE US Patent					Assay Description The cell line for the OPRK1 antagonist assay stably expresses the following elements: The carboxy terminus of the OPRK1 receptor has a 7-amino acid l...				US Patent US10676469 (2020)
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>100	n/a	n/a	n/a	n/a	n/a	n/a
BLACKTHORN THERAPEUTICS, INC.; THE SCRIPPS RESEARCH INSTITUTE US Patent					Assay Description The purpose of this assay is to confirm the potency and selectivity of compounds synthesized to be OPRK1 Antagonists. This assay monitors the OPRMu1 ...				US Patent US10676469 (2020)
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-5...				J Med Chem 62: 1761-1780 (2019) Article DOI: 10.1021/acs.jmedchem.8b01679
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migra...				J Med Chem 62: 1761-1780 (2019) Article DOI: 10.1021/acs.jmedchem.8b01679
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50531921 (CHEMBL4544914 | US10676469, Compound 148 | US11124...) Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)N[C@@H]3CCCOC3)c(-c3nc(C)no3)c(C)c2c1 |r| Show InChI InChI=1S/C25H32FN5O2/c1-4-17-12-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)13-17)31-9-7-18(8-10-31)28-19-6-5-11-32-14-19/h12-13,18-19,28H,4-11,14H2,1-3H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migra...				J Med Chem 62: 1761-1780 (2019) Article DOI: 10.1021/acs.jmedchem.8b01679
					More data for this Ligand-Target Pair