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Compile Data Set for Download or QSAR

Found 17434 hits with Last Name = 'ye' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


Article DOI: 10.1021/jm020138n
BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00780n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M4 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.00980n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M1 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320811
PNG
((R)- or (S)-1-(1-(4-(1,1-Difluoroethyl)-3- fluorop...)
Show SMILES CCC(c1ccc(c(F)c1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O/c1-5-14(10-6-7-11(12(21)8-10)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29)
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0.0160n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320710
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)-3-fluorop...)
Show SMILES CC(C)C(c1ccc(c(F)c1)C(F)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O2/c1-9(2)15(10-5-6-11(12(20)7-10)19(21,22)23)28-16-14(13(8-29)26-28)17(30)25-18(24-16)27(3)4/h5-7,9,15,29H,8H2,1-4H3,(H,24,25,30)
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0.0170n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320946
PNG
((R)- or (S)-1- (Cyclopropyl(4-(1,1- difluoroethyl)...)
Show SMILES CN(C)c1nc2n(nc(CO)c2c(=O)[nH]1)C(C1CC1)c1ccc(c(F)c1)C(C)(F)F
Show InChI InChI=1S/C20H22F3N5O2/c1-20(22,23)12-7-6-11(8-13(12)21)16(10-4-5-10)28-17-15(14(9-29)26-28)18(30)25-19(24-17)27(2)3/h6-8,10,16,29H,4-5,9H2,1-3H3,(H,24,25,30)
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0.0200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0215n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320813
PNG
((R)- or (S)-1-(1-(4-(1,1-Difluoroethyl)-3- fluorop...)
Show SMILES CC(C)C(c1ccc(c(F)c1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H23F4N5O/c1-10(2)16(11-6-7-12(13(22)8-11)20(3,23)24)29-17-15(14(9-21)27-29)18(30)26-19(25-17)28(4)5/h6-8,10,16H,9H2,1-5H3,(H,25,26,30)
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0.0220n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126528
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O
Show InChI InChI=1S/C24H30BrN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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0.0230n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00155-0
BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50364856
PNG
(CHEMBL1950167)
Show SMILES O=S1(=O)c2ccccc2-c2ccc(cc12)N1CCN2CCC1CC2
Show InChI InChI=1S/C19H20N2O2S/c22-24(23)18-4-2-1-3-16(18)17-6-5-15(13-19(17)24)21-12-11-20-9-7-14(21)8-10-20/h1-6,13-14H,7-12H2
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0.0230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain


Bioorg Med Chem Lett 22: 1633-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.126
BindingDB Entry DOI: 10.7270/Q2D21Z2W
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320712
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)-2-fluorop...)
Show SMILES CC(C)C(c1ccc(cc1F)C(C)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H24F3N5O2/c1-10(2)16(12-7-6-11(8-13(12)21)20(3,22)23)28-17-15(14(9-29)26-28)18(30)25-19(24-17)27(4)5/h6-8,10,16,29H,9H2,1-5H3,(H,24,25,30)
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0.0240n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320710
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)-3-fluorop...)
Show SMILES CC(C)C(c1ccc(c(F)c1)C(F)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O2/c1-9(2)15(10-5-6-11(12(20)7-10)19(21,22)23)28-16-14(13(8-29)26-28)17(30)25-18(24-16)27(3)4/h5-7,9,15,29H,8H2,1-4H3,(H,24,25,30)
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0.0250n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0266n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human recombinant M5 receptor expressed in CHO cells after 24 hrs by filter binding assay


J Med Chem 54: 6888-904 (2011)


Article DOI: 10.1021/jm200884j
BindingDB Entry DOI: 10.7270/Q2CZ37JW
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320811
PNG
((R)- or (S)-1-(1-(4-(1,1-Difluoroethyl)-3- fluorop...)
Show SMILES CCC(c1ccc(c(F)c1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O/c1-5-14(10-6-7-11(12(21)8-10)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29)
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0.0270n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 478-86 (2002)


Article DOI: 10.1124/jpet.300.2.478
BindingDB Entry DOI: 10.7270/Q2HX1B77
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.0290n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human adrenergic receptor subtype Alpha-1A adrenergic receptor using [3H]-prazosin as radioligand


J Med Chem 40: 3141-3 (1997)


Article DOI: 10.1021/jm970364a
BindingDB Entry DOI: 10.7270/Q2R78DBB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50232153
PNG
((1-(4-fluorophenethyl)piperidin-4-yl)(2,3-dimethox...)
Show SMILES COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
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0.0300 -55.8n/an/an/an/an/an/a4



ACADIA Pharmaceuticals Inc.



Assay Description
For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...


J Pharmacol Exp Ther 317: 910-8 (2006)


Article DOI: 10.1124/jpet.105.097006
BindingDB Entry DOI: 10.7270/Q269728N
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity using [3H]-prazosin as radioligand against adrenoceptor alpha 1A


J Med Chem 43: 1586-603 (2000)


Article DOI: 10.1021/jm990567u
BindingDB Entry DOI: 10.7270/Q29C6WNR
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320944
PNG
((R)- or (S)-1-(1-(4- (difluoromethyl)-2- fluorophe...)
Show SMILES CCC(c1ccc(cc1F)C(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C18H19F4N5O/c1-4-13(10-6-5-9(15(21)22)7-11(10)20)27-16-14(12(8-19)25-27)17(28)24-18(23-16)26(2)3/h5-7,13,15H,4,8H2,1-3H3,(H,23,24,28)
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0.0300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320813
PNG
((R)- or (S)-1-(1-(4-(1,1-Difluoroethyl)-3- fluorop...)
Show SMILES CC(C)C(c1ccc(c(F)c1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H23F4N5O/c1-10(2)16(11-6-7-12(13(22)8-11)20(3,23)24)29-17-15(14(9-21)27-29)18(30)26-19(25-17)28(4)5/h6-8,10,16H,9H2,1-5H3,(H,25,26,30)
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0.0300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320801
PNG
((R)- or (S)-l-(1-(4-(1,1- Difluoroethyl)phenyl)-2-...)
Show SMILES CC(C)C(c1ccc(cc1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H24F3N5O/c1-11(2)16(12-6-8-13(9-7-12)20(3,22)23)28-17-15(14(10-21)26-28)18(29)25-19(24-17)27(4)5/h6-9,11,16H,10H2,1-5H3,(H,24,25,29)
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0.0300n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442922
PNG
(CHEMBL3086984)
Show SMILES CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442927
PNG
(CHEMBL3086994)
Show SMILES Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C17H15FN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/m0/s1
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0.0320n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O
Show InChI InChI=1S/C33H48N8O5/c1-20-16-23(42)17-21(2)24(20)19-28-32(46)39-26(13-7-9-15-37-33(35)36)29(43)40-27(18-22-10-4-3-5-11-22)31(45)38-25(30(44)41-28)12-6-8-14-34/h3-5,10-11,16-17,25-28,42H,6-9,12-15,18-19,34H2,1-2H3,(H,38,45)(H,39,46)(H,40,43)(H,41,44)(H4,35,36,37)/t25-,26+,27-,28-/m0/s1
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0.0323n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156455
PNG
((R)-N-(4-(4,5-dihydro-1H-imidazol-2-yl)phenethyl)-...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)N1[C@H](CC(=O)NCCc2ccc(cc2)C2=NCCN2)C(=O)Nc2ccccc12
Show InChI InChI=1S/C27H25Cl2N5O4S/c28-20-10-9-19(15-21(20)29)39(37,38)34-23-4-2-1-3-22(23)33-27(36)24(34)16-25(35)30-12-11-17-5-7-18(8-6-17)26-31-13-14-32-26/h1-10,15,24H,11-14,16H2,(H,30,35)(H,31,32)(H,33,36)/t24-/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells


J Med Chem 53: 5383-99 (2010)


Article DOI: 10.1021/jm1000776
BindingDB Entry DOI: 10.7270/Q289162Z
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279404
PNG
(CHEMBL447388 | cis-2-(5-Ethoxy-3-pyridinyl)octahyd...)
Show SMILES CCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1
Show InChI InChI=1S/C13H19N3O/c1-2-17-13-3-12(6-15-7-13)16-8-10-4-14-5-11(10)9-16/h3,6-7,10-11,14H,2,4-5,8-9H2,1H3/t10-,11+
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0.0350n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50071565
PNG
(2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O
Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
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0.0350n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00420-x
BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320712
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)-2-fluorop...)
Show SMILES CC(C)C(c1ccc(cc1F)C(C)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H24F3N5O2/c1-10(2)16(12-7-6-11(8-13(12)21)20(3,22)23)28-17-15(14(9-29)26-28)18(30)25-19(24-17)27(4)5/h6-8,10,16,29H,9H2,1-5H3,(H,24,25,30)
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0.0360n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320799
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)phenyl)pro...)
Show SMILES CCC(c1ccc(cc1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H22F3N5O/c1-5-14(11-6-8-12(9-7-11)19(2,21)22)27-16-15(13(10-20)25-27)17(28)24-18(23-16)26(3)4/h6-9,14H,5,10H2,1-4H3,(H,23,24,28)
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0.0380n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320726
PNG
((R)- or (S)-6-(Dimethylamino)- 1-(1-(2-fluoro-4- (...)
Show SMILES CC(C)C(c1ccc(cc1F)C(F)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O2/c1-9(2)15(11-6-5-10(7-12(11)20)19(21,22)23)28-16-14(13(8-29)26-28)17(30)25-18(24-16)27(3)4/h5-7,9,15,29H,8H2,1-4H3,(H,24,25,30)
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100221
PNG
(7,8-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(OC)c(OC)ccc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


Article DOI: 10.1021/jm000541z
BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100210
PNG
(6-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
Show InChI InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


Article DOI: 10.1021/jm000541z
BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320732
PNG
((R)- or (S)-1-(1-(4-(1,1- Difluoroethyl)phenyl)-2-...)
Show SMILES CC(C)C(c1ccc(cc1)C(C)(F)F)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H25F2N5O2/c1-11(2)16(12-6-8-13(9-7-12)20(3,21)22)27-17-15(14(10-28)25-27)18(29)24-19(23-17)26(4)5/h6-9,11,16,28H,10H2,1-5H3,(H,23,24,29)
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0.0400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50379543
PNG
(CHEMBL2012752)
Show SMILES CC[C@@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C24H32F2N2O2/c1-4-22(19-8-10-21(25)11-9-19)27-12-6-5-7-20(24(29)28-30)15-18-13-16(2)23(26)17(3)14-18/h8-11,13-14,20,22,27,30H,4-7,12,15H2,1-3H3,(H,28,29)/t20-,22+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320795
PNG
((R)- or (S)-6-(Dimethylamino)-1-(1-(2- fluoro-4-(t...)
Show SMILES CC(C)C(c1ccc(cc1F)C(F)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H20F5N5O/c1-9(2)15(11-6-5-10(7-12(11)21)19(22,23)24)29-16-14(13(8-20)27-29)17(30)26-18(25-16)28(3)4/h5-7,9,15H,8H2,1-4H3,(H,25,26,30)
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0.0410n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50279405
PNG
(CHEMBL488772 | cis-3-(5-Propyloxy-3-pyridinyl)-3,7...)
Show SMILES CCCOc1cncc(c1)N1C[C@@H]2CNC[C@@H]2C1
Show InChI InChI=1S/C14H21N3O/c1-2-3-18-14-4-13(7-16-8-14)17-9-11-5-15-6-12(11)10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3/t11-,12+
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0.0410n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane


J Med Chem 52: 4126-41 (2009)


Article DOI: 10.1021/jm900249k
BindingDB Entry DOI: 10.7270/Q2GT5P3R
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320797
PNG
((R)- or (S)-1-(Cyclopropyl(2-fluoro-4- (trifluorom...)
Show SMILES CN(C)c1nc2n(nc(CF)c2c(=O)[nH]1)C(C1CC1)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C19H18F5N5O/c1-28(2)18-25-16-14(17(30)26-18)13(8-20)27-29(16)15(9-3-4-9)11-6-5-10(7-12(11)21)19(22,23)24/h5-7,9,15H,3-4,8H2,1-2H3,(H,25,26,30)
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0.0420n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442921
PNG
(CHEMBL3086985)
Show SMILES Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/m0/s1
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0.0430n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM320801
PNG
((R)- or (S)-l-(1-(4-(1,1- Difluoroethyl)phenyl)-2-...)
Show SMILES CC(C)C(c1ccc(cc1)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C20H24F3N5O/c1-11(2)16(12-6-8-13(9-7-12)20(3,22)23)28-17-15(14(10-21)26-28)18(29)25-19(24-17)27(4)5/h6-9,11,16H,10H2,1-5H3,(H,24,25,29)
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0.0430n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320670
PNG
((R)- or (S)-6-(Dimethylamino)-3- (hydroxymethyl)-1...)
Show SMILES CC(C)C(c1ccc(cc1)C(C)C)n1nc(CO)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C21H29N5O2/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)26-19-17(16(11-27)24-26)20(28)23-21(22-19)25(5)6/h7-10,12-13,18,27H,11H2,1-6H3,(H,22,23,28)
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0.0440n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320817
PNG
((R)- or (S)-6-(Dimethylamino)-1-(1-(3- fluoro-4-(t...)
Show SMILES CCC(c1ccc(c(F)c1)C(F)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C18H18F5N5O/c1-4-13(9-5-6-10(11(20)7-9)18(21,22)23)28-15-14(12(8-19)26-28)16(29)25-17(24-15)27(2)3/h5-7,13H,4,8H2,1-3H3,(H,24,25,29)
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0.0440n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320809
PNG
((R)- or (S)-1-(1-(4-(1,1-Difluoroethyl)-2- fluorop...)
Show SMILES CCC(c1ccc(cc1F)C(C)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H21F4N5O/c1-5-14(11-7-6-10(8-12(11)21)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29)
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0.0450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50442924
PNG
(CHEMBL3086982)
Show SMILES Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/m0/s1
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0.0460n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320815
PNG
((R)- or (S)-6-(Dimethylamino)-1-(1-(3- fluoro-4-(t...)
Show SMILES CC(C)C(c1ccc(c(F)c1)C(F)(F)F)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C19H20F5N5O/c1-9(2)15(10-5-6-11(12(21)7-10)19(22,23)24)29-16-14(13(8-20)27-29)17(30)26-18(25-16)28(3)4/h5-7,9,15H,8H2,1-4H3,(H,25,26,30)
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0.0460n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139371
PNG
(eplivanserin)
Show SMILES CN(C)CCON\C(=C\C=C1C=CC(=O)C=C1)c1ccccc1F
Show InChI InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,21H,13-14H2,1-2H3/b19-12+
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0.0460 -54.8n/an/an/an/an/an/a4



ACADIA Pharmaceuticals Inc.



Assay Description
For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...


J Pharmacol Exp Ther 317: 910-8 (2006)


Article DOI: 10.1124/jpet.105.097006
BindingDB Entry DOI: 10.7270/Q269728N
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320770
PNG
((R)- or (S)-6-(Dimethylamino)-3- (fluoromethyl)-1-...)
Show SMILES CC(C)C(c1ccc(cc1)C(C)C)n1nc(CF)c2c1nc([nH]c2=O)N(C)C
Show InChI InChI=1S/C21H28FN5O/c1-12(2)14-7-9-15(10-8-14)18(13(3)4)27-19-17(16(11-22)25-27)20(28)24-21(23-19)26(5)6/h7-10,12-13,18H,11H2,1-6H3,(H,23,24,28)
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0.0470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM320728
PNG
((R)- or (S)-1-(Cyclopropyl(2- fluoro-4- (trifluoro...)
Show SMILES CN(C)c1nc2n(nc(CO)c2c(=O)[nH]1)C(C1CC1)c1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C19H19F4N5O2/c1-27(2)18-24-16-14(17(30)25-18)13(8-29)26-28(16)15(9-3-4-9)11-6-5-10(7-12(11)20)19(21,22)23/h5-7,9,15,29H,3-4,8H2,1-2H3,(H,24,25,30)
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0.0470n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Performed by Lab B. The activity of the compounds in accordance with the present invention as PDE2 inhibitors may be readily determined using a fluor...


US Patent US10174037 (2019)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q29K4DB7
More data for this
Ligand-Target Pair
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