Found 9 hits of Enzyme Inhibition Constant Data 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)) | BDBM50354566
(CHEMBL1836647)Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)Oc1nn(c2CCCCc12)-c1c(O)cccc1F)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,(-3.94,-14.4,;-3.93,-15.94,;-2.6,-16.71,;-1.27,-15.93,;.07,-16.7,;1.4,-15.92,;2.74,-16.69,;4.07,-15.91,;5.41,-16.68,;6.74,-15.9,;8.07,-16.67,;9.4,-15.89,;10.74,-16.66,;12.07,-15.88,;13.4,-16.65,;14.72,-15.88,;14.73,-14.34,;13.39,-13.57,;12.05,-14.35,;16.06,-13.57,;16.06,-12.03,;14.64,-11.42,;14.79,-9.89,;16.3,-9.56,;17.05,-8.23,;18.58,-8.22,;19.36,-9.55,;18.6,-10.88,;17.07,-10.88,;13.45,-9.14,;12.14,-9.94,;12.18,-11.48,;10.79,-9.2,;10.76,-7.66,;12.08,-6.86,;13.43,-7.61,;14.75,-6.82,;-5.26,-16.72,;-6.6,-15.95,;-7.93,-16.72,;-7.93,-18.27,;-9.26,-19.04,;-6.59,-19.03,;-6.59,-20.56,;-5.26,-21.34,;-5.26,-22.88,;-3.93,-20.57,;-3.93,-19.03,;-5.26,-18.27,)| Show InChI InChI=1S/C38H50FN5O5/c39-30-12-10-14-33(46)37(30)44-31-13-7-6-11-29(31)38(42-44)49-26-19-23-43(24-20-26)22-9-5-3-1-2-4-8-21-40-25-34(47)27-15-17-32(45)36-28(27)16-18-35(48)41-36/h10,12,14-18,26,34,40,45-47H,1-9,11,13,19-25H2,(H,41,48)/t34-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylscopolamine from human M3 receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50354569
(CHEMBL1836646)Show SMILES Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2CCCCc12 |(36.87,1.24,;36.09,2.57,;36.85,3.91,;36.07,5.24,;34.52,5.22,;33.77,3.88,;32.23,3.86,;34.56,2.56,;33.8,1.22,;34.71,-.02,;33.8,-1.27,;34.59,-2.59,;36.13,-2.57,;36.91,-3.9,;38.44,-3.88,;39.2,-2.54,;38.41,-1.22,;36.87,-1.23,;32.33,-.8,;31,-1.58,;29.67,-.81,;29.67,.74,;31,1.51,;32.33,.75,)| Show InChI InChI=1S/C18H22FN3O2/c19-14-5-3-7-16(23)17(14)22-15-6-2-1-4-13(15)18(21-22)24-12-8-10-20-11-9-12/h3,5,7,12,20,23H,1-2,4,6,8-11H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylscopolamine from human M3 receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50165008
((+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl...)Show InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylscopolamine from human M3 receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50354567
(CHEMBL1836644)Show SMILES Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12 |(8.15,4.15,;9.69,4.17,;10.44,5.51,;11.99,5.53,;12.77,4.2,;12.01,2.86,;12.79,1.54,;10.47,2.86,;9.71,1.52,;10.62,.27,;9.72,-.98,;10.51,-2.3,;12.04,-2.28,;12.82,-3.6,;14.36,-3.59,;15.11,-2.25,;14.33,-.92,;12.78,-.94,;8.25,-.5,;6.92,-1.28,;5.58,-.51,;5.59,1.03,;6.91,1.8,;8.25,1.04,)| Show InChI InChI=1S/C18H17F2N3O/c19-14-5-3-6-15(20)17(14)23-16-7-2-1-4-13(16)18(22-23)24-12-8-10-21-11-9-12/h1-7,12,21H,8-11H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50354568
(CHEMBL1836645)Show SMILES Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12 |(25.39,1.6,;24.61,2.93,;25.37,4.26,;24.59,5.59,;23.04,5.57,;22.29,4.24,;20.75,4.22,;23.07,2.92,;22.31,1.58,;23.22,.33,;22.32,-.91,;23.11,-2.24,;24.64,-2.21,;25.42,-3.54,;26.96,-3.52,;27.71,-2.18,;26.93,-.86,;25.38,-.87,;20.85,-.44,;19.52,-1.22,;18.18,-.45,;18.19,1.1,;19.51,1.87,;20.85,1.1,)| Show InChI InChI=1S/C18H18FN3O2/c19-14-5-3-7-16(23)17(14)22-15-6-2-1-4-13(15)18(21-22)24-12-8-10-20-11-9-12/h1-7,12,20,23H,8-11H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylscopolamine from human M3 receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM50354567
(CHEMBL1836644)Show SMILES Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc12 |(8.15,4.15,;9.69,4.17,;10.44,5.51,;11.99,5.53,;12.77,4.2,;12.01,2.86,;12.79,1.54,;10.47,2.86,;9.71,1.52,;10.62,.27,;9.72,-.98,;10.51,-2.3,;12.04,-2.28,;12.82,-3.6,;14.36,-3.59,;15.11,-2.25,;14.33,-.92,;12.78,-.94,;8.25,-.5,;6.92,-1.28,;5.58,-.51,;5.59,1.03,;6.91,1.8,;8.25,1.04,)| Show InChI InChI=1S/C18H17F2N3O/c19-14-5-3-6-15(20)17(14)23-16-7-2-1-4-13(16)18(22-23)24-12-8-10-21-11-9-12/h1-7,12,21H,8-11H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 49 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]N-methylscopolamine from human M3 receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50354569
(CHEMBL1836646)Show SMILES Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2CCCCc12 |(36.87,1.24,;36.09,2.57,;36.85,3.91,;36.07,5.24,;34.52,5.22,;33.77,3.88,;32.23,3.86,;34.56,2.56,;33.8,1.22,;34.71,-.02,;33.8,-1.27,;34.59,-2.59,;36.13,-2.57,;36.91,-3.9,;38.44,-3.88,;39.2,-2.54,;38.41,-1.22,;36.87,-1.23,;32.33,-.8,;31,-1.58,;29.67,-.81,;29.67,.74,;31,1.51,;32.33,.75,)| Show InChI InChI=1S/C18H22FN3O2/c19-14-5-3-7-16(23)17(14)22-15-6-2-1-4-13(15)18(21-22)24-12-8-10-20-11-9-12/h3,5,7,12,20,23H,1-2,4,6,8-11H2 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]nisoxetine from human NET receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50354566
(CHEMBL1836647)Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)Oc1nn(c2CCCCc12)-c1c(O)cccc1F)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,(-3.94,-14.4,;-3.93,-15.94,;-2.6,-16.71,;-1.27,-15.93,;.07,-16.7,;1.4,-15.92,;2.74,-16.69,;4.07,-15.91,;5.41,-16.68,;6.74,-15.9,;8.07,-16.67,;9.4,-15.89,;10.74,-16.66,;12.07,-15.88,;13.4,-16.65,;14.72,-15.88,;14.73,-14.34,;13.39,-13.57,;12.05,-14.35,;16.06,-13.57,;16.06,-12.03,;14.64,-11.42,;14.79,-9.89,;16.3,-9.56,;17.05,-8.23,;18.58,-8.22,;19.36,-9.55,;18.6,-10.88,;17.07,-10.88,;13.45,-9.14,;12.14,-9.94,;12.18,-11.48,;10.79,-9.2,;10.76,-7.66,;12.08,-6.86,;13.43,-7.61,;14.75,-6.82,;-5.26,-16.72,;-6.6,-15.95,;-7.93,-16.72,;-7.93,-18.27,;-9.26,-19.04,;-6.59,-19.03,;-6.59,-20.56,;-5.26,-21.34,;-5.26,-22.88,;-3.93,-20.57,;-3.93,-19.03,;-5.26,-18.27,)| Show InChI InChI=1S/C38H50FN5O5/c39-30-12-10-14-33(46)37(30)44-31-13-7-6-11-29(31)38(42-44)49-26-19-23-43(24-20-26)22-9-5-3-1-2-4-8-21-40-25-34(47)27-15-17-32(45)36-28(27)16-18-35(48)41-36/h10,12,14-18,26,34,40,45-47H,1-9,11,13,19-25H2,(H,41,48)/t34-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP production |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
Beta-1 adrenergic receptor
(Homo sapiens (Human)) | BDBM50354566
(CHEMBL1836647)Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)Oc1nn(c2CCCCc12)-c1c(O)cccc1F)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,(-3.94,-14.4,;-3.93,-15.94,;-2.6,-16.71,;-1.27,-15.93,;.07,-16.7,;1.4,-15.92,;2.74,-16.69,;4.07,-15.91,;5.41,-16.68,;6.74,-15.9,;8.07,-16.67,;9.4,-15.89,;10.74,-16.66,;12.07,-15.88,;13.4,-16.65,;14.72,-15.88,;14.73,-14.34,;13.39,-13.57,;12.05,-14.35,;16.06,-13.57,;16.06,-12.03,;14.64,-11.42,;14.79,-9.89,;16.3,-9.56,;17.05,-8.23,;18.58,-8.22,;19.36,-9.55,;18.6,-10.88,;17.07,-10.88,;13.45,-9.14,;12.14,-9.94,;12.18,-11.48,;10.79,-9.2,;10.76,-7.66,;12.08,-6.86,;13.43,-7.61,;14.75,-6.82,;-5.26,-16.72,;-6.6,-15.95,;-7.93,-16.72,;-7.93,-18.27,;-9.26,-19.04,;-6.59,-19.03,;-6.59,-20.56,;-5.26,-21.34,;-5.26,-22.88,;-3.93,-20.57,;-3.93,-19.03,;-5.26,-18.27,)| Show InChI InChI=1S/C38H50FN5O5/c39-30-12-10-14-33(46)37(30)44-31-13-7-6-11-29(31)38(42-44)49-26-19-23-43(24-20-26)22-9-5-3-1-2-4-8-21-40-25-34(47)27-15-17-32(45)36-28(27)16-18-35(48)41-36/h10,12,14-18,26,34,40,45-47H,1-9,11,13,19-25H2,(H,41,48)/t34-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta-1 adrenergic receptor |
J Med Chem 54: 6998-7002 (2011)
Article DOI: 10.1021/jm2007535
BindingDB Entry DOI: 10.7270/Q2SJ1M03 |
More data for this
Ligand-Target Pair | |
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