Found 91 hits with Last Name = 'lumeras amador' and Initial = 'w' 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)) | BDBM221898
(US9315463, 1)Show SMILES CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,30.35,(5.28,4.23,;5.28,2.69,;3.94,1.93,;2.61,2.69,;1.27,1.93,;-.06,2.69,;-1.39,1.93,;-2.73,2.69,;-4.06,1.93,;-5.39,2.69,;-6.73,1.93,;-8.06,2.69,;-9.39,1.93,;-10.73,2.69,;-10.73,4.23,;-12.06,1.93,;-13.4,2.69,;-14.73,1.93,;-14.73,.38,;-16.06,-.38,;-13.4,-.38,;-13.4,-1.93,;-12.06,-2.69,;-12.06,-4.23,;-10.73,-1.93,;-10.73,-.38,;-12.06,.38,;6.61,1.93,;6.61,.38,;7.94,-.38,;9.28,.38,;9.28,1.93,;7.94,2.69,;10.61,-.38,;11.94,.38,;11.94,1.93,;13.28,-.38,;14.61,-1.15,;12.51,-1.72,;10.97,-1.72,;10.49,-3.18,;11.74,-4.09,;12.98,-3.18,;14.05,.95,;15.59,.95,;16.06,2.41,;14.82,3.32,;13.57,2.41,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221909
(US9315463, 25)Show SMILES COc1cc(OCCCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221910
(US9315463, 26)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2NC(=O)COc12 |r,wU:41.45,16.19,wD:13.12,(-2.73,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| Show InChI InChI=1S/C38H43ClN4O10S2/c1-43(23-7-9-24(10-8-23)53-36(47)38(49,31-5-3-15-54-31)32-6-4-16-55-32)13-14-51-37(48)41-27-18-30(50-2)22(17-26(27)39)19-40-20-29(45)25-11-12-28(44)34-35(25)52-21-33(46)42-34/h3-6,11-12,15-18,23-24,29,40,44-45,49H,7-10,13-14,19-21H2,1-2H3,(H,41,48)(H,42,46)/t23-,24-,29-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221907
(US9315463, 20)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.18,wD:12.11,(-4.06,3.86,;-2.73,3.09,;-2.73,1.55,;-1.39,.78,;-1.39,-.76,;-.06,-1.53,;1.27,-.76,;1.27,.78,;2.61,-1.53,;3.94,-.76,;5.28,-1.53,;5.28,-3.07,;6.61,-.76,;7.94,-1.53,;9.28,-.76,;9.28,.78,;7.94,1.55,;6.61,.78,;10.61,1.55,;11.94,.78,;11.94,-.76,;13.28,1.55,;14.61,2.32,;14.05,.22,;13.57,-1.25,;14.82,-2.15,;16.06,-1.25,;15.59,.22,;12.51,2.89,;13.41,4.13,;12.51,5.38,;11.04,4.9,;11.04,3.36,;-2.73,-1.53,;-2.73,-3.07,;-4.06,-.76,;-4.06,.78,;-5.39,1.55,;-6.73,.78,;-8.06,1.55,;-9.39,.78,;-10.73,1.55,;-10.73,3.09,;-12.06,.78,;-13.4,1.55,;-14.73,.78,;-14.73,-.76,;-16.06,-1.53,;-13.4,-1.53,;-13.4,-3.07,;-12.06,-3.84,;-12.06,-5.38,;-10.73,-3.07,;-10.73,-1.53,;-12.06,-.76,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221904
(US9315463, 15)Show SMILES COc1cc(NC(=O)CCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221912
(US9315463, 29)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,16.19,22.30,wD:13.12,22.23,(-5.85,-3.78,;-4.52,-3.01,;-4.52,-1.47,;-3.19,-.7,;-3.19,.84,;-1.85,1.61,;-.52,.84,;-.52,-.7,;.82,1.61,;2.15,.84,;3.48,1.61,;4.82,.84,;4.82,-.7,;6.15,1.61,;7.48,.84,;8.82,1.61,;8.82,3.15,;7.48,3.92,;6.15,3.15,;10.15,3.92,;11.49,3.15,;11.49,1.61,;12.82,3.92,;14.15,4.69,;12.05,5.26,;12.52,6.72,;11.28,7.63,;10.03,6.72,;10.51,5.26,;14.15,3.15,;14.15,1.61,;15.62,1.14,;16.52,2.38,;15.62,3.63,;-4.52,1.61,;-4.52,3.15,;-5.85,.84,;-5.85,-.7,;-7.19,-1.47,;-8.52,-.7,;-9.85,-1.47,;-11.19,-.7,;-11.19,.84,;-12.52,-1.47,;-13.85,-.7,;-15.19,-1.47,;-15.19,-3.01,;-16.52,-3.78,;-13.85,-3.78,;-13.85,-5.32,;-12.52,-6.09,;-12.52,-7.63,;-11.19,-5.32,;-11.19,-3.78,;-12.52,-3.01,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221900
(US9315463, 9)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-7.85,3.08,;-6.52,3.85,;-5.19,3.08,;-3.85,3.85,;-2.52,3.08,;-1.18,3.85,;.15,3.08,;.15,1.54,;1.48,3.85,;2.82,3.08,;4.15,3.85,;4.15,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;10.91,-1.68,;11.38,-3.14,;12.92,-3.14,;13.4,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,;-2.52,1.54,;-1.18,.77,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221911
(US9315463, 28)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:42.46,16.19,22.22,wD:13.12,22.23,(-6.31,-3.88,;-4.98,-3.11,;-4.98,-1.57,;-3.64,-.8,;-3.64,.74,;-2.31,1.51,;-.98,.74,;-.98,-.8,;.36,1.51,;1.69,.74,;3.02,1.51,;4.36,.74,;4.36,-.8,;5.69,1.51,;7.03,.74,;8.36,1.51,;8.36,3.05,;7.03,3.82,;5.69,3.05,;9.69,3.82,;11.03,3.05,;11.03,1.51,;12.36,3.82,;13.13,2.49,;12.36,5.36,;13.61,6.27,;13.13,7.73,;11.59,7.73,;11.11,6.27,;13.9,3.82,;14.67,2.49,;16.21,2.49,;16.98,3.82,;16.21,5.15,;14.67,5.15,;-4.98,1.51,;-4.98,3.05,;-6.31,.74,;-6.31,-.8,;-7.64,-1.57,;-8.98,-.8,;-10.31,-1.57,;-11.65,-.8,;-11.65,.74,;-12.98,-1.57,;-14.31,-.8,;-15.65,-1.57,;-15.65,-3.11,;-16.98,-3.88,;-14.31,-3.88,;-14.31,-5.42,;-12.98,-6.19,;-12.98,-7.73,;-11.65,-5.42,;-11.65,-3.88,;-12.98,-3.11,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221899
(US9315463, 2)Show SMILES CN(CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,32.38,(4.61,3.07,;4.61,1.53,;3.27,.76,;1.94,1.53,;.61,.76,;-.73,1.53,;-2.06,.76,;-3.39,1.53,;-3.39,3.07,;-4.73,3.84,;-6.06,3.07,;-7.39,3.84,;-8.73,3.07,;-10.06,3.84,;-10.06,5.38,;-11.4,3.07,;-12.73,3.84,;-14.06,3.07,;-14.06,1.53,;-15.4,.76,;-12.73,.76,;-12.73,-.78,;-11.4,-1.55,;-11.4,-3.09,;-10.06,-.78,;-10.06,.76,;-11.4,1.53,;-2.06,3.84,;-.73,3.07,;5.94,.76,;5.94,-.78,;7.28,-1.55,;8.61,-.78,;8.61,.76,;7.28,1.53,;9.94,-1.55,;11.28,-.78,;11.28,.76,;12.61,-1.55,;13.94,-2.32,;13.38,-.22,;14.92,-.22,;15.4,1.25,;14.15,2.15,;12.9,1.25,;11.84,-2.89,;10.38,-3.36,;10.38,-4.9,;11.84,-5.38,;12.75,-4.13,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221908
(US9315463, 22)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C#N |r,wU:40.44,16.19,wD:13.12,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,;-4.06,3.09,;-4.06,4.63,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221906
(US9315463, 18)Show SMILES CN(CCC(=O)Nc1cc(F)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1F)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:15.15,35.41,wD:32.34,(4.61,5.39,;4.61,3.85,;3.27,3.08,;1.94,3.85,;.61,3.08,;.61,1.54,;-.73,3.85,;-2.06,3.08,;-2.06,1.54,;-3.39,.77,;-3.39,-.77,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,;-4.73,3.08,;-3.39,3.85,;-3.39,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221902
(US9315463, 12)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,13.12,wD:16.19,(-5.85,-3.32,;-4.52,-2.55,;-4.52,-1.01,;-3.19,-.24,;-3.19,1.3,;-1.85,2.07,;-.52,1.3,;-.52,-.24,;.82,2.07,;2.15,1.3,;3.48,2.07,;4.82,1.3,;4.82,-.24,;6.15,2.07,;6.15,3.61,;7.48,4.38,;8.82,3.61,;8.82,2.07,;7.48,1.3,;10.15,4.38,;11.49,3.61,;11.49,2.07,;12.82,4.38,;12.05,5.72,;13.59,3.05,;15.13,3.05,;15.6,1.58,;14.36,.68,;13.11,1.58,;14.15,5.15,;14.15,6.69,;15.62,7.17,;16.52,5.92,;15.62,4.68,;-4.52,2.07,;-4.52,3.61,;-5.85,1.3,;-5.85,-.24,;-7.19,-1.01,;-8.52,-.24,;-9.85,-1.01,;-11.19,-.24,;-11.19,1.3,;-12.52,-1.01,;-13.85,-.24,;-15.19,-1.01,;-15.19,-2.55,;-16.52,-3.32,;-13.85,-3.32,;-13.85,-4.86,;-12.52,-5.63,;-12.52,-7.17,;-11.19,-4.86,;-11.19,-3.32,;-12.52,-2.55,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221902
(US9315463, 12)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,13.12,wD:16.19,(-5.85,-3.32,;-4.52,-2.55,;-4.52,-1.01,;-3.19,-.24,;-3.19,1.3,;-1.85,2.07,;-.52,1.3,;-.52,-.24,;.82,2.07,;2.15,1.3,;3.48,2.07,;4.82,1.3,;4.82,-.24,;6.15,2.07,;6.15,3.61,;7.48,4.38,;8.82,3.61,;8.82,2.07,;7.48,1.3,;10.15,4.38,;11.49,3.61,;11.49,2.07,;12.82,4.38,;12.05,5.72,;13.59,3.05,;15.13,3.05,;15.6,1.58,;14.36,.68,;13.11,1.58,;14.15,5.15,;14.15,6.69,;15.62,7.17,;16.52,5.92,;15.62,4.68,;-4.52,2.07,;-4.52,3.61,;-5.85,1.3,;-5.85,-.24,;-7.19,-1.01,;-8.52,-.24,;-9.85,-1.01,;-11.19,-.24,;-11.19,1.3,;-12.52,-1.01,;-13.85,-.24,;-15.19,-1.01,;-15.19,-2.55,;-16.52,-3.32,;-13.85,-3.32,;-13.85,-4.86,;-12.52,-5.63,;-12.52,-7.17,;-11.19,-4.86,;-11.19,-3.32,;-12.52,-2.55,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221910
(US9315463, 26)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2NC(=O)COc12 |r,wU:41.45,16.19,wD:13.12,(-2.73,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| Show InChI InChI=1S/C38H43ClN4O10S2/c1-43(23-7-9-24(10-8-23)53-36(47)38(49,31-5-3-15-54-31)32-6-4-16-55-32)13-14-51-37(48)41-27-18-30(50-2)22(17-26(27)39)19-40-20-29(45)25-11-12-28(44)34-35(25)52-21-33(46)42-34/h3-6,11-12,15-18,23-24,29,40,44-45,49H,7-10,13-14,19-21H2,1-2H3,(H,41,48)(H,42,46)/t23-,24-,29-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221905
(US9315463, 16)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-2.06,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221904
(US9315463, 15)Show SMILES COc1cc(NC(=O)CCCN[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221903
(US9315463, 13)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@](C)(CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.19,wD:12.11,15.15,(-4.73,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;9.94,2.31,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221901
(US9315463, 10)Show SMILES CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:14.14,34.40,wD:31.33,(4.15,5.39,;4.15,3.85,;2.82,3.08,;1.48,3.85,;.15,3.08,;.15,1.54,;-1.18,3.85,;-2.52,3.08,;-2.52,1.54,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,;-5.19,3.08,;-3.85,3.85,;-3.85,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;13.4,-1.68,;12.92,-3.14,;11.38,-3.14,;10.91,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221903
(US9315463, 13)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@](C)(CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.19,wD:12.11,15.15,(-4.73,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;9.94,2.31,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221912
(US9315463, 29)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,16.19,22.30,wD:13.12,22.23,(-5.85,-3.78,;-4.52,-3.01,;-4.52,-1.47,;-3.19,-.7,;-3.19,.84,;-1.85,1.61,;-.52,.84,;-.52,-.7,;.82,1.61,;2.15,.84,;3.48,1.61,;4.82,.84,;4.82,-.7,;6.15,1.61,;7.48,.84,;8.82,1.61,;8.82,3.15,;7.48,3.92,;6.15,3.15,;10.15,3.92,;11.49,3.15,;11.49,1.61,;12.82,3.92,;14.15,4.69,;12.05,5.26,;12.52,6.72,;11.28,7.63,;10.03,6.72,;10.51,5.26,;14.15,3.15,;14.15,1.61,;15.62,1.14,;16.52,2.38,;15.62,3.63,;-4.52,1.61,;-4.52,3.15,;-5.85,.84,;-5.85,-.7,;-7.19,-1.47,;-8.52,-.7,;-9.85,-1.47,;-11.19,-.7,;-11.19,.84,;-12.52,-1.47,;-13.85,-.7,;-15.19,-1.47,;-15.19,-3.01,;-16.52,-3.78,;-13.85,-3.78,;-13.85,-5.32,;-12.52,-6.09,;-12.52,-7.63,;-11.19,-5.32,;-11.19,-3.78,;-12.52,-3.01,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221908
(US9315463, 22)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C#N |r,wU:40.44,16.19,wD:13.12,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;-.06,-.76,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,;-4.06,3.09,;-4.06,4.63,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221905
(US9315463, 16)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-2.06,-1.54,;-3.39,-.77,;-3.39,.77,;-2.06,1.54,;-2.06,3.08,;-.73,3.85,;.61,3.08,;.61,1.54,;1.94,3.85,;3.27,3.08,;4.61,3.85,;4.61,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,;-3.39,3.85,;-3.39,5.39,;-4.73,3.08,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448752
((4S)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-e...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r| Show InChI InChI=1S/C30H40N6O3/c1-5-28(37)35-16-14-34(15-17-35)25(18-22-6-7-22)24-10-8-23(9-11-24)21(4)32-29-31-13-12-27(33-29)36-26(20(2)3)19-39-30(36)38/h5,8-13,20-22,25-26H,1,6-7,14-19H2,2-4H3,(H,31,32,33)/t21-,25?,26+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448754
(3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-enoylp...)Show SMILES C[C@H](Nc1nc(F)cc(n1)N1C(=O)OCC1(C)C)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r| Show InChI InChI=1S/C29H37FN6O3/c1-5-26(37)35-14-12-34(13-15-35)23(16-20-6-7-20)22-10-8-21(9-11-22)19(2)31-27-32-24(30)17-25(33-27)36-28(38)39-18-29(36,3)4/h5,8-11,17,19-20,23H,1,6-7,12-16,18H2,2-4H3,(H,31,32,33)/t19-,23?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448754
(3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-enoylp...)Show SMILES C[C@H](Nc1nc(F)cc(n1)N1C(=O)OCC1(C)C)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r| Show InChI InChI=1S/C29H37FN6O3/c1-5-26(37)35-14-12-34(13-15-35)23(16-20-6-7-20)22-10-8-21(9-11-22)19(2)31-27-32-24(30)17-25(33-27)36-28(38)39-18-29(36,3)4/h5,8-11,17,19-20,23H,1,6-7,12-16,18H2,2-4H3,(H,31,32,33)/t19-,23?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448752
((4S)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-e...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r| Show InChI InChI=1S/C30H40N6O3/c1-5-28(37)35-16-14-34(15-17-35)25(18-22-6-7-22)24-10-8-23(9-11-24)21(4)32-29-31-13-12-27(33-29)36-26(20(2)3)19-39-30(36)38/h5,8-13,20-22,25-26H,1,6-7,14-19H2,2-4H3,(H,31,32,33)/t21-,25?,26+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448752
((4S)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-e...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r| Show InChI InChI=1S/C30H40N6O3/c1-5-28(37)35-16-14-34(15-17-35)25(18-22-6-7-22)24-10-8-23(9-11-24)21(4)32-29-31-13-12-27(33-29)36-26(20(2)3)19-39-30(36)38/h5,8-13,20-22,25-26H,1,6-7,14-19H2,2-4H3,(H,31,32,33)/t21-,25?,26+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448752
((4S)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-e...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r| Show InChI InChI=1S/C30H40N6O3/c1-5-28(37)35-16-14-34(15-17-35)25(18-22-6-7-22)24-10-8-23(9-11-24)21(4)32-29-31-13-12-27(33-29)36-26(20(2)3)19-39-30(36)38/h5,8-13,20-22,25-26H,1,6-7,14-19H2,2-4H3,(H,31,32,33)/t21-,25?,26+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | <5.08 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221907
(US9315463, 20)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:41.45,15.18,wD:12.11,(-4.06,3.86,;-2.73,3.09,;-2.73,1.55,;-1.39,.78,;-1.39,-.76,;-.06,-1.53,;1.27,-.76,;1.27,.78,;2.61,-1.53,;3.94,-.76,;5.28,-1.53,;5.28,-3.07,;6.61,-.76,;7.94,-1.53,;9.28,-.76,;9.28,.78,;7.94,1.55,;6.61,.78,;10.61,1.55,;11.94,.78,;11.94,-.76,;13.28,1.55,;14.61,2.32,;14.05,.22,;13.57,-1.25,;14.82,-2.15,;16.06,-1.25,;15.59,.22,;12.51,2.89,;13.41,4.13,;12.51,5.38,;11.04,4.9,;11.04,3.36,;-2.73,-1.53,;-2.73,-3.07,;-4.06,-.76,;-4.06,.78,;-5.39,1.55,;-6.73,.78,;-8.06,1.55,;-9.39,.78,;-10.73,1.55,;-10.73,3.09,;-12.06,.78,;-13.4,1.55,;-14.73,.78,;-14.73,-.76,;-16.06,-1.53,;-13.4,-1.53,;-13.4,-3.07,;-12.06,-3.84,;-12.06,-5.38,;-10.73,-3.07,;-10.73,-1.53,;-12.06,-.76,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221898
(US9315463, 1)Show SMILES CN(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,30.35,(5.28,4.23,;5.28,2.69,;3.94,1.93,;2.61,2.69,;1.27,1.93,;-.06,2.69,;-1.39,1.93,;-2.73,2.69,;-4.06,1.93,;-5.39,2.69,;-6.73,1.93,;-8.06,2.69,;-9.39,1.93,;-10.73,2.69,;-10.73,4.23,;-12.06,1.93,;-13.4,2.69,;-14.73,1.93,;-14.73,.38,;-16.06,-.38,;-13.4,-.38,;-13.4,-1.93,;-12.06,-2.69,;-12.06,-4.23,;-10.73,-1.93,;-10.73,-.38,;-12.06,.38,;6.61,1.93,;6.61,.38,;7.94,-.38,;9.28,.38,;9.28,1.93,;7.94,2.69,;10.61,-.38,;11.94,.38,;11.94,1.93,;13.28,-.38,;14.61,-1.15,;12.51,-1.72,;10.97,-1.72,;10.49,-3.18,;11.74,-4.09,;12.98,-3.18,;14.05,.95,;15.59,.95,;16.06,2.41,;14.82,3.32,;13.57,2.41,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.40 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221901
(US9315463, 10)Show SMILES CN(CCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1Cl)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:14.14,34.40,wD:31.33,(4.15,5.39,;4.15,3.85,;2.82,3.08,;1.48,3.85,;.15,3.08,;.15,1.54,;-1.18,3.85,;-2.52,3.08,;-2.52,1.54,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,;-5.19,3.08,;-3.85,3.85,;-3.85,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;13.4,-1.68,;12.92,-3.14,;11.38,-3.14,;10.91,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Muscarinic acetylcholine receptor M3
(Homo sapiens (Human)) | BDBM221911
(US9315463, 28)Show SMILES COc1cc(NC(=O)OCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)[C@@](O)(C2CCCC2)c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:42.46,16.19,22.22,wD:13.12,22.23,(-6.31,-3.88,;-4.98,-3.11,;-4.98,-1.57,;-3.64,-.8,;-3.64,.74,;-2.31,1.51,;-.98,.74,;-.98,-.8,;.36,1.51,;1.69,.74,;3.02,1.51,;4.36,.74,;4.36,-.8,;5.69,1.51,;7.03,.74,;8.36,1.51,;8.36,3.05,;7.03,3.82,;5.69,3.05,;9.69,3.82,;11.03,3.05,;11.03,1.51,;12.36,3.82,;13.13,2.49,;12.36,5.36,;13.61,6.27,;13.13,7.73,;11.59,7.73,;11.11,6.27,;13.9,3.82,;14.67,2.49,;16.21,2.49,;16.98,3.82,;16.21,5.15,;14.67,5.15,;-4.98,1.51,;-4.98,3.05,;-6.31,.74,;-6.31,-.8,;-7.64,-1.57,;-8.98,-.8,;-10.31,-1.57,;-11.65,-.8,;-11.65,.74,;-12.98,-1.57,;-14.31,-.8,;-15.65,-1.57,;-15.65,-3.11,;-16.98,-3.88,;-14.31,-3.88,;-14.31,-5.42,;-12.98,-6.19,;-12.98,-7.73,;-11.65,-5.42,;-11.65,-3.88,;-12.98,-3.11,)| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human muscarinic M1, M2, M3, M4 and M5 receptors was performed using commercial membranes (Perkin Elmer) prepared from CHO-K1... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221900
(US9315463, 9)Show SMILES COc1cc(NC(=O)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-7.85,3.08,;-6.52,3.85,;-5.19,3.08,;-3.85,3.85,;-2.52,3.08,;-1.18,3.85,;.15,3.08,;.15,1.54,;1.48,3.85,;2.82,3.08,;4.15,3.85,;4.15,5.39,;5.48,3.08,;5.48,1.54,;6.82,.77,;8.15,1.54,;8.15,3.08,;6.82,3.85,;9.48,.77,;10.82,1.54,;10.82,3.08,;12.15,.77,;13.49,,;12.15,-.77,;10.91,-1.68,;11.38,-3.14,;12.92,-3.14,;13.4,-1.68,;13.49,1.54,;14.95,1.06,;15.86,2.31,;14.95,3.56,;13.49,3.08,;-2.52,1.54,;-1.18,.77,;-3.85,.77,;-5.19,1.54,;-6.52,.77,;-7.85,1.54,;-9.19,.77,;-10.52,1.54,;-10.52,3.08,;-11.85,.77,;-13.19,1.54,;-14.52,.77,;-14.52,-.77,;-15.86,-1.54,;-13.19,-1.54,;-13.19,-3.08,;-11.85,-3.85,;-11.85,-5.39,;-10.52,-3.08,;-10.52,-1.54,;-11.85,-.77,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM50503281
(CHEMBL4586919 | US10696665, Example 25)Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 8.89 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221909
(US9315463, 25)Show SMILES COc1cc(OCCCCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:40.44,15.18,wD:12.11,(-5.39,-3.84,;-4.06,-3.07,;-4.06,-1.53,;-2.73,-.76,;-2.73,.78,;-1.39,1.55,;-.06,.78,;1.27,1.55,;2.61,.78,;3.94,1.55,;5.28,.78,;5.28,-.76,;6.61,1.55,;7.94,.78,;9.28,1.55,;9.28,3.09,;7.94,3.86,;6.61,3.09,;10.61,3.86,;11.94,3.09,;11.94,1.55,;13.28,3.86,;14.61,4.63,;14.05,2.53,;13.57,1.06,;14.82,.16,;16.06,1.06,;15.59,2.53,;12.51,5.2,;13.41,6.44,;12.51,7.69,;11.04,7.21,;11.04,5.67,;-4.06,1.55,;-4.06,3.09,;-5.39,.78,;-5.39,-.76,;-6.73,-1.53,;-8.06,-.76,;-9.39,-1.53,;-10.73,-.76,;-10.73,.78,;-12.06,-1.53,;-13.4,-.76,;-14.73,-1.53,;-14.73,-3.07,;-16.06,-3.84,;-13.4,-3.84,;-13.4,-5.38,;-12.06,-6.15,;-12.06,-7.69,;-10.73,-5.38,;-10.73,-3.84,;-12.06,-3.07,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 9.60 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM50503281
(CHEMBL4586919 | US10696665, Example 25)Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448758
(4R)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-en...)Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r,w:23.25| Show InChI InChI=1S/C29H38N6O4/c1-4-27(37)34-15-13-33(14-16-34)24(17-21-5-6-21)23-9-7-22(8-10-23)19(2)31-28-30-12-11-26(32-28)35-25(20(3)36)18-39-29(35)38/h4,7-12,19-21,24-25,36H,1,5-6,13-18H2,2-3H3,(H,30,31,32)/t19-,20+,24?,25+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 12.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM221906
(US9315463, 18)Show SMILES CN(CCC(=O)Nc1cc(F)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1F)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:15.15,35.41,wD:32.34,(4.61,5.39,;4.61,3.85,;3.27,3.08,;1.94,3.85,;.61,3.08,;.61,1.54,;-.73,3.85,;-2.06,3.08,;-2.06,1.54,;-3.39,.77,;-3.39,-.77,;-4.73,1.54,;-6.06,.77,;-7.39,1.54,;-8.73,.77,;-10.06,1.54,;-10.06,3.08,;-11.4,.77,;-12.73,1.54,;-14.06,.77,;-14.06,-.77,;-15.4,-1.54,;-12.73,-1.54,;-12.73,-3.08,;-11.4,-3.85,;-11.4,-5.39,;-10.06,-3.08,;-10.06,-1.54,;-11.4,-.77,;-4.73,3.08,;-3.39,3.85,;-3.39,5.39,;5.94,3.08,;5.94,1.54,;7.28,.77,;8.61,1.54,;8.61,3.08,;7.28,3.85,;9.94,.77,;11.28,1.54,;11.28,3.08,;12.61,.77,;13.94,,;13.38,2.1,;12.9,3.57,;14.15,4.47,;15.4,3.57,;14.92,2.1,;11.84,-.56,;10.38,-1.04,;10.38,-2.58,;11.84,-3.06,;12.75,-1.81,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | 25 |
Almirall, S.A.
US Patent
| Assay Description
The study of binding to human adrenergic beta1 and beta2 receptors was performed using commercial membranes prepared from Sf9 cells where they are ov... |
US Patent US9315463 (2016)
BindingDB Entry DOI: 10.7270/Q24X56MM |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM50503281
(CHEMBL4586919 | US10696665, Example 25)Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448758
(4R)-3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-en...)Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)C(CC2CC2)N2CCN(CC2)C(=O)C=C)n1 |r,w:23.25| Show InChI InChI=1S/C29H38N6O4/c1-4-27(37)34-15-13-33(14-16-34)24(17-21-5-6-21)23-9-7-22(8-10-23)19(2)31-28-30-12-11-26(32-28)35-25(20(3)36)18-39-29(35)38/h4,7-12,19-21,24-25,36H,1,5-6,13-18H2,2-3H3,(H,30,31,32)/t19-,20+,24?,25+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 18.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448732
((S)-3-(2-(((S)-1-(4-((4-Acryloylpiperazin-1-yl)met...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C26H34N6O3/c1-5-24(33)31-14-12-30(13-15-31)16-20-6-8-21(9-7-20)19(4)28-25-27-11-10-23(29-25)32-22(18(2)3)17-35-26(32)34/h5-11,18-19,22H,1,12-17H2,2-4H3,(H,27,28,29)/t19-,22+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 19.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448754
(3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-enoylp...)Show SMILES C[C@H](Nc1nc(F)cc(n1)N1C(=O)OCC1(C)C)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r| Show InChI InChI=1S/C29H37FN6O3/c1-5-26(37)35-14-12-34(13-15-35)23(16-20-6-7-20)22-10-8-21(9-11-22)19(2)31-27-32-24(30)17-25(33-27)36-28(38)39-18-29(36,3)4/h5,8-11,17,19-20,23H,1,6-7,12-16,18H2,2-4H3,(H,31,32,33)/t19-,23?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 21.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448738
((S)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES CC(C)[C@H]1COC(=O)N1c1cc(F)nc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C26H33FN6O3/c1-5-24(34)32-12-10-31(11-13-32)15-19-6-8-20(9-7-19)18(4)28-25-29-22(27)14-23(30-25)33-21(17(2)3)16-36-26(33)35/h5-9,14,17-18,21H,1,10-13,15-16H2,2-4H3,(H,28,29,30)/t18-,21+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 22.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448734
((S)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES CC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-21-17-34-25(33)31(21)22-10-11-26-24(28-22)27-18(3)20-8-6-19(7-9-20)16-29-12-14-30(15-13-29)23(32)5-2/h5-11,18,21H,2,4,12-17H2,1,3H3,(H,26,27,28)/t18-,21-/m0/s1 | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 24.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM146427
(US10696665, Art compound | US8957068, 556)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(C)=O)cc2)n1 |r| Show InChI InChI=1S/C25H34N6O3/c1-17(2)22-16-34-25(33)31(22)23-9-10-26-24(28-23)27-18(3)21-7-5-20(6-8-21)15-29-11-13-30(14-12-29)19(4)32/h5-10,17-18,22H,11-16H2,1-4H3,(H,26,27,28)/t18-,22+/m0/s1 | PDB
UniProtKB/SwissProt
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| Purchase
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PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 25.2 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448754
(3-[2-[[(1S)-1-[4-[2-Cyclopropyl-1-(4-prop-2-enoylp...)Show SMILES C[C@H](Nc1nc(F)cc(n1)N1C(=O)OCC1(C)C)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r| Show InChI InChI=1S/C29H37FN6O3/c1-5-26(37)35-14-12-34(13-15-35)23(16-20-6-7-20)22-10-8-21(9-11-22)19(2)31-27-32-24(30)17-25(33-27)36-28(38)39-18-29(36,3)4/h5,8-11,17,19-20,23H,1,6-7,12-16,18H2,2-4H3,(H,31,32,33)/t19-,23?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 25.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448738
((S)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES CC(C)[C@H]1COC(=O)N1c1cc(F)nc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C26H33FN6O3/c1-5-24(34)32-12-10-31(11-13-32)15-19-6-8-20(9-7-19)18(4)28-25-29-22(27)14-23(30-25)33-21(17(2)3)16-36-26(33)35/h5-9,14,17-18,21H,1,10-13,15-16H2,2-4H3,(H,28,29,30)/t18-,21+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 27.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]
(Homo sapiens (Human)) | BDBM448734
((S)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES CC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C25H32N6O3/c1-4-21-17-34-25(33)31(21)22-10-11-26-24(28-22)27-18(3)20-8-6-19(7-9-20)16-29-12-14-30(15-13-29)23(32)5-2/h5-11,18,21H,2,4,12-17H2,1,3H3,(H,26,27,28)/t18-,21-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 30.6 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448751
((R)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1cc(F)nc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1 |r| Show InChI InChI=1S/C25H30F2N6O3/c1-4-23(34)32-11-9-31(10-12-32)14-18-5-7-19(8-6-18)17(3)28-24-29-21(27)13-22(30-24)33-20(16(2)26)15-36-25(33)35/h4-8,13,16-17,20H,1,9-12,14-15H2,2-3H3,(H,28,29,30)/t16-,17-,20+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 35.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]
(Homo sapiens (Human)) | BDBM448737
((S)-3-(2-(((S)-1-(4-((4- acryloylpiperazin-1- yl)m...)Show SMILES CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(CN3CCN(CC3)C(=O)C=C)cc2)ncc1F |r| Show InChI InChI=1S/C26H33FN6O3/c1-5-23(34)32-12-10-31(11-13-32)15-19-6-8-20(9-7-19)18(4)29-25-28-14-21(27)24(30-25)33-22(17(2)3)16-36-26(33)35/h5-9,14,17-18,22H,1,10-13,15-16H2,2-4H3,(H,28,29,30)/t18-,22+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 35.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
US Patent
| Assay Description
IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni... |
US Patent US10696665 (2020)
BindingDB Entry DOI: 10.7270/Q2ZK5KP2 |
More data for this
Ligand-Target Pair | |
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