Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50039649 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 |
|---|
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381644
(CHEMBL2023761)Show SMILES C[N@@+]1(CC2CC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.0,wD:11.13,1.1,TLB:2:1:11.10.28:8.7,THB:12:11:1:8.7,0:1:11.10.28:8.7,(32.95,-38.67,;31.86,-39.76,;30.37,-39.36,;29.98,-37.87,;30.37,-36.38,;28.88,-36.78,;32.92,-40.6,;32.32,-41.94,;31.14,-42.65,;32.12,-41.3,;33.97,-41.3,;34.95,-42.11,;35.72,-43.44,;37.26,-43.44,;37.65,-41.94,;38.05,-40.44,;38.04,-44.77,;37.26,-46.1,;38.04,-47.43,;39.58,-47.43,;40.35,-46.09,;39.57,-44.76,;38.74,-43.03,;39.84,-44.12,;41.32,-43.71,;41.7,-42.22,;40.6,-41.14,;39.12,-41.55,;34.68,-40.56,)| Show InChI InChI=1S/C27H33N2/c1-29(19-21-12-13-21)25-14-15-26(29)17-22(16-25)18-27(20-28,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,21-22,25-26H,12-19H2,1H3/q+1/t22-,25?,26?,29+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26.3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381645
(CHEMBL2023763)Show SMILES C[N@@+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wU:1.0,wD:13.14,1.1,TLB:2:1:13.12.30:10.9,THB:0:1:13.12.30:10.9,14:13:1:10.9,(8.47,.51,;7.71,-.83,;6.21,-.43,;5.82,1.06,;4.33,1.46,;3.94,2.95,;2.45,3.36,;2.06,4.84,;8.76,-1.67,;8.16,-3.01,;6.98,-3.72,;7.97,-2.37,;9.81,-2.37,;10.79,-3.18,;11.56,-4.51,;13.1,-4.51,;13.49,-3.01,;13.89,-1.51,;13.88,-5.84,;13.11,-7.17,;13.88,-8.5,;15.42,-8.5,;16.19,-7.15,;15.41,-5.83,;14.58,-4.1,;15.68,-5.18,;17.16,-4.77,;17.54,-3.29,;16.44,-2.21,;14.96,-2.62,;10.52,-1.63,)| Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381643
(CHEMBL2023759)Show SMILES CCCCCCCCCCCC[N+]1(C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:19.20,TLB:13:12:19.18.36:16.15,THB:11:12:19.18.36:16.15,20:19:12:16.15,(4.9,-32.84,;5.68,-34.17,;4.92,-35.51,;5.7,-36.84,;4.94,-38.18,;5.72,-39.5,;4.96,-40.84,;5.74,-42.17,;4.97,-43.51,;5.75,-44.84,;4.99,-46.18,;5.77,-47.51,;5.01,-48.85,;3.52,-48.44,;6.07,-49.68,;5.47,-51.02,;4.29,-51.73,;5.27,-50.38,;7.11,-50.38,;8.09,-51.19,;8.86,-52.52,;10.4,-52.52,;10.8,-51.02,;11.19,-49.52,;11.18,-53.85,;10.41,-55.18,;11.18,-56.51,;12.72,-56.51,;13.49,-55.16,;12.71,-53.84,;11.88,-52.11,;12.98,-53.19,;14.46,-52.79,;14.84,-51.3,;13.74,-50.22,;12.26,-50.63,;7.82,-49.65,)| Show InChI InChI=1S/C35H51N2/c1-3-4-5-6-7-8-9-10-11-18-25-37(2)33-23-24-34(37)27-30(26-33)28-35(29-36,31-19-14-12-15-20-31)32-21-16-13-17-22-32/h12-17,19-22,30,33-34H,3-11,18,23-28H2,1-2H3/q+1/t30-,33?,34?,37? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381642
(CHEMBL2023757)Show SMILES C[N+]1(CCCCC=C)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:13.14,TLB:0:1:13.12.30:10.9,THB:2:1:13.12.30:10.9,14:13:1:10.9,(30.98,-25.88,;32.47,-26.28,;33.23,-24.94,;32.46,-23.61,;33.22,-22.28,;32.44,-20.95,;33.2,-19.61,;32.42,-18.28,;33.53,-27.12,;32.93,-28.45,;31.75,-29.17,;32.73,-27.82,;34.57,-27.82,;35.55,-28.63,;36.33,-29.96,;37.87,-29.96,;38.26,-28.46,;38.65,-26.96,;38.64,-31.29,;37.87,-32.62,;38.64,-33.95,;40.18,-33.95,;40.95,-32.6,;40.17,-31.28,;39.35,-29.55,;40.44,-30.63,;41.92,-30.22,;42.31,-28.73,;41.2,-27.65,;39.73,-28.07,;35.29,-27.08,)| Show InChI InChI=1S/C29H37N2/c1-3-4-5-12-19-31(2)27-17-18-28(31)21-24(20-27)22-29(23-30,25-13-8-6-9-14-25)26-15-10-7-11-16-26/h3,6-11,13-16,24,27-28H,1,4-5,12,17-22H2,2H3/q+1/t24-,27?,28?,31? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 85.2 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381637
(CHEMBL2023754)Show SMILES C[N+]1(CC2CCCCC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:14.16,TLB:0:1:14.13.31:11.10,THB:2:1:14.13.31:11.10,15:14:1:11.10,(-9.32,-23.68,;-7.82,-24.09,;-7.06,-22.75,;-7.84,-21.42,;-7.08,-20.08,;-7.85,-18.76,;-9.39,-18.76,;-10.16,-20.1,;-9.38,-21.44,;-6.77,-24.92,;-7.37,-26.26,;-8.55,-26.97,;-7.56,-25.63,;-5.72,-25.63,;-4.74,-26.43,;-3.97,-27.77,;-2.43,-27.76,;-2.04,-26.27,;-1.65,-24.77,;-1.66,-29.1,;-2.43,-30.42,;-1.65,-31.76,;-.11,-31.75,;.65,-30.41,;-.12,-29.08,;-.95,-27.35,;.14,-28.44,;1.62,-28.03,;2.01,-26.54,;.91,-25.46,;-.57,-25.87,;-5.01,-24.89,)| Show InChI InChI=1S/C30H39N2/c1-32(22-24-11-5-2-6-12-24)28-17-18-29(32)20-25(19-28)21-30(23-31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h3-4,7-10,13-16,24-25,28-29H,2,5-6,11-12,17-22H2,1H3/q+1/t25-,28?,29?,32? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 89.6 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381639
(CHEMBL2023756)Show SMILES C[N+]1(CCC2CCCCC2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:15.17,TLB:0:1:15.14.32:12.11,THB:2:1:15.14.32:12.11,16:15:1:12.11,(16.43,-25.46,;17.93,-25.86,;18.69,-24.52,;17.91,-23.19,;18.67,-21.86,;20.21,-21.86,;20.97,-20.52,;20.2,-19.19,;18.66,-19.2,;17.89,-20.54,;18.98,-26.7,;18.38,-28.03,;17.2,-28.75,;18.19,-27.4,;20.03,-27.4,;21.01,-28.21,;21.78,-29.54,;23.32,-29.54,;23.71,-28.04,;24.11,-26.54,;24.1,-30.87,;23.33,-32.2,;24.1,-33.53,;25.64,-33.53,;26.41,-32.18,;25.63,-30.86,;24.8,-29.13,;25.9,-30.21,;27.38,-29.8,;27.76,-28.31,;26.66,-27.23,;25.18,-27.65,;20.74,-26.66,)| Show InChI InChI=1S/C31H41N2/c1-33(20-19-25-11-5-2-6-12-25)29-17-18-30(33)22-26(21-29)23-31(24-32,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h3-4,7-10,13-16,25-26,29-30H,2,5-6,11-12,17-23H2,1H3/q+1/t26-,29?,30?,33? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50381638
(CHEMBL2023755)Show SMILES C[N+]1(Cc2ccccc2)C2CCC1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 |r,wD:14.16,TLB:0:1:14.13.31:11.10,THB:2:1:14.13.31:11.10,15:14:1:11.10,(3.57,-24.52,;5.06,-24.93,;5.83,-23.59,;5.05,-22.26,;5.81,-20.92,;5.04,-19.6,;3.5,-19.6,;2.73,-20.94,;3.51,-22.28,;6.12,-25.76,;5.52,-27.1,;4.34,-27.81,;5.33,-26.47,;7.17,-26.47,;8.14,-27.27,;8.92,-28.61,;10.46,-28.6,;10.85,-27.11,;11.24,-25.61,;11.23,-29.94,;10.46,-31.26,;11.23,-32.6,;12.78,-32.59,;13.54,-31.25,;12.77,-29.92,;11.94,-28.19,;13.03,-29.28,;14.51,-28.87,;14.9,-27.38,;13.8,-26.3,;12.32,-26.71,;7.88,-25.73,)| Show InChI InChI=1S/C30H33N2/c1-32(22-24-11-5-2-6-12-24)28-17-18-29(32)20-25(19-28)21-30(23-31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,25,28-29H,17-22H2,1H3/q+1/t25-,28?,29?,32? | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 318 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium mobilization b... |
Bioorg Med Chem Lett 22: 3366-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.015
BindingDB Entry DOI: 10.7270/Q2C82B9Q |
More data for this
Ligand-Target Pair | |
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