BDBM50538311 CHEMBL4641714

SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12

InChI Key: InChIKey=CLKYBOTWHCENMP-UHFFFAOYSA-N

Data: 5 KI  3 IC50  4 Kd

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 = 50538311   

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
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	141	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from human muscarinic M5 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells incubated in dark at 22 degree C for 2 hrs by FACSCalibur flow cytometric ...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells incubated in dark measured after 60 mins by Hoechst H33342 dye based confo...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells incubated in dark at 22 degree C for 2 hrs by FACSCalibur flow cytometric ...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Antagonist activity at human muscarinic M4 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells incubated in dark measured after 60 mins by Hoechst H33342 dye based confo...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M5 (Homo sapiens (Human))	BDBM50538311 (CHEMBL4641714) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)c2ccccc12 |c:27| Show InChI InChI=1S/C65H84N8O6S/c1-64(2)52-25-11-15-29-56(52)71(59(64)32-7-5-8-33-60-65(3,4)53-26-12-16-30-57(53)72(60)40-21-22-48-80(77,78)79)39-19-6-9-34-61(74)66-37-43-69-46-44-68(45-47-69)38-20-18-23-50-35-41-70(42-36-50)49-62(75)73-55-28-14-10-24-51(55)63(76)67-54-27-13-17-31-58(54)73/h5,7-8,10-17,24-33,50H,6,9,18-23,34-49H2,1-4H3,(H2-,66,67,74,76,77,78,79)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced...				J Med Chem 63: 4133-4154 (2020)
					More data for this Ligand-Target Pair