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Compile Data Set for Download or QSAR

Found 1142 hits with Last Name = 'park' and Initial = 't'   
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
Collagenase 3


(Homo sapiens (Human))
BDBM30369
PNG
(piperidinyl glycine derivative, 24f)
Show SMILES CCOc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)C)C(O)=O |r|
Show InChI InChI=1S/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/m1/s1
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0.190 -54.9 0.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.280 -54.0 0.300n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C |r|
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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0.530 -52.4 3.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180022
PNG
(5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 |THB:21:22:26.25:28|
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
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0.600n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from human recombinant CB1 receptor expressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 90: 526-36 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.066
BindingDB Entry DOI: 10.7270/Q270833D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082777
PNG
(CHEMBL3422784)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.68,-5.39,;4.01,-6.15,;5.34,-5.38,;6.41,-5.99,;5.34,-3.84,;4,-3.07,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C24H25FN2O2/c1-16-6-12-20(13-7-16)26-23(28)21-14-18-4-2-3-5-22(18)27(24(21)29)15-17-8-10-19(25)11-9-17/h2-5,8-11,14,16,20H,6-7,12-13,15H2,1H3,(H,26,28)
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0.75n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082769
PNG
(CHEMBL3422790)
Show SMILES CC1CCC(CC1)NC(=O)c1c(O)c2cccnc2n(Cc2ccc(F)cc2)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.68,-5.39,;4.01,-6.15,;5.34,-5.38,;6.41,-5.99,;5.34,-3.84,;4,-3.07,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C23H24FN3O3/c1-14-4-10-17(11-5-14)26-22(29)19-20(28)18-3-2-12-25-21(18)27(23(19)30)13-15-6-8-16(24)9-7-15/h2-3,6-9,12,14,17,28H,4-5,10-11,13H2,1H3,(H,26,29)
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0.75n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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1.27 -50.3 1.90n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082768
PNG
(CHEMBL3422788)
Show SMILES CCCCCn1c2ccccc2cc(C(=O)NC2CCC(C)CC2)c1=O |(4.01,-7.39,;4.01,-6.16,;2.67,-5.39,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.99,1.54,;5.06,.93,;3.99,3.08,;5.33,3.86,;5.33,5.4,;6.66,6.17,;7.99,5.4,;9.06,6.01,;7.99,3.86,;6.66,3.09,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C22H30N2O2/c1-3-4-7-14-24-20-9-6-5-8-17(20)15-19(22(24)26)21(25)23-18-12-10-16(2)11-13-18/h5-6,8-9,15-16,18H,3-4,7,10-14H2,1-2H3,(H,23,25)
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1.5n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077661
PNG
(2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Clc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23ClN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
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2.60n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077658
PNG
(1,1-Dioxo-2-[4-(3-phenyl-pyrrolidin-1-yl)-butyl]-1...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2
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2.70n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 90: 526-36 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.066
BindingDB Entry DOI: 10.7270/Q270833D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082776
PNG
(CHEMBL3422785)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2ccccc2n(CCN2CCOCC2)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;2.67,-8.47,;1.34,-7.7,;1.34,-6.16,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C23H31N3O3/c1-17-6-8-19(9-7-17)24-22(27)20-16-18-4-2-3-5-21(18)26(23(20)28)11-10-25-12-14-29-15-13-25/h2-5,16-17,19H,6-15H2,1H3,(H,24,27)
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4.20n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077664
PNG
(2-{4-[3-(4-Fluoro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)C1
Show InChI InChI=1S/C21H23FN2O3S/c22-18-9-7-16(8-10-18)17-11-14-23(15-17)12-3-4-13-24-21(25)19-5-1-2-6-20(19)28(24,26)27/h1-2,5-10,17H,3-4,11-15H2
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4.20n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082772
PNG
(CHEMBL3422791)
Show SMILES CC1CCC(CC1)NC(=O)c1c(O)c2cccnc2n(CCN2CCOCC2)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;2.67,-8.47,;1.34,-7.7,;1.34,-6.16,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C22H30N4O4/c1-15-4-6-16(7-5-15)24-21(28)18-19(27)17-3-2-8-23-20(17)26(22(18)29)10-9-25-11-13-30-14-12-25/h2-3,8,15-16,27H,4-7,9-14H2,1H3,(H,24,28)
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7.40n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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8n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50062506
PNG
(CHEMBL3397520)
Show SMILES CCCCc1cc(cc(C(=O)NC2CCCCCC2)c1OC)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H35NO3/c1-4-5-10-20-17-21(19-13-15-23(29-2)16-14-19)18-24(25(20)30-3)26(28)27-22-11-8-6-7-9-12-22/h13-18,22H,4-12H2,1-3H3,(H,27,28)
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11n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at human CB2 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay


Eur J Med Chem 90: 526-36 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.066
BindingDB Entry DOI: 10.7270/Q270833D
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082771
PNG
(CHEMBL3422792)
Show SMILES CCCCn1c2ncccc2c(O)c(C(=O)NC2CCC(C)CC2)c1=O |(3.74,-6,;2.67,-5.39,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;1.33,2.77,;2.66,.77,;3.99,1.54,;5.06,.93,;3.99,3.08,;5.33,3.86,;5.33,5.4,;6.66,6.17,;7.99,5.4,;9.06,6.01,;7.99,3.86,;6.66,3.09,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C20H27N3O3/c1-3-4-12-23-18-15(6-5-11-21-18)17(24)16(20(23)26)19(25)22-14-9-7-13(2)8-10-14/h5-6,11,13-14,24H,3-4,7-10,12H2,1-2H3,(H,22,25)
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11n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077662
PNG
(2-[4-(3-Phenyl-pyrrolidin-1-yl)-butyl]-2,3-dihydro...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-11-5-4-10-20(21)17-24(22)14-7-6-13-23-15-12-19(16-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
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11n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077662
PNG
(2-[4-(3-Phenyl-pyrrolidin-1-yl)-butyl]-2,3-dihydro...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-11-5-4-10-20(21)17-24(22)14-7-6-13-23-15-12-19(16-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
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12n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077660
PNG
(2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Clc1ccc(cc1)C1CCN(CCCCN2Cc3ccccc3C2=O)C1
Show InChI InChI=1S/C22H25ClN2O/c23-20-9-7-17(8-10-20)18-11-14-24(15-18)12-3-4-13-25-16-19-5-1-2-6-21(19)22(25)26/h1-2,5-10,18H,3-4,11-16H2
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12n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077663
PNG
(CHEMBL280534 | {3-[3-(4-Chloro-phenyl)-pyrrolidin-...)
Show SMILES Clc1ccc(cc1)C1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)C1
Show InChI InChI=1S/C23H27ClN2O/c24-22-9-7-19(8-10-22)21-11-14-25(17-21)16-18-5-4-6-20(15-18)23(27)26-12-2-1-3-13-26/h4-10,15,21H,1-3,11-14,16-17H2
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15n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077658
PNG
(1,1-Dioxo-2-[4-(3-phenyl-pyrrolidin-1-yl)-butyl]-1...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2
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16n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50082777
PNG
(CHEMBL3422784)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.68,-5.39,;4.01,-6.15,;5.34,-5.38,;6.41,-5.99,;5.34,-3.84,;4,-3.07,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C24H25FN2O2/c1-16-6-12-20(13-7-16)26-23(28)21-14-18-4-2-3-5-22(18)27(24(21)29)15-17-8-10-19(25)11-9-17/h2-5,8-11,14,16,20H,6-7,12-13,15H2,1H3,(H,26,28)
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19n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB1 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082774
PNG
(CHEMBL3422787)
Show SMILES CCCCn1c2ccccc2cc(C(=O)NC2CCC(C)CC2)c1=O |(3.74,-6,;2.67,-5.39,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.99,1.54,;5.06,.93,;3.99,3.08,;5.33,3.86,;5.33,5.4,;6.66,6.17,;7.99,5.4,;9.06,6.01,;7.99,3.86,;6.66,3.09,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C21H28N2O2/c1-3-4-13-23-19-8-6-5-7-16(19)14-18(21(23)25)20(24)22-17-11-9-15(2)10-12-17/h5-8,14-15,17H,3-4,9-13H2,1-2H3,(H,22,24)
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20n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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20n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50062508
PNG
(CHEMBL3397522)
Show SMILES CCCCc1cc(cc(C(=O)N[C@@H]2CC[C@H](C)CC2)c1OC)-c1ccc(OC)cc1 |r,wD:12.11,15.15,(-1.6,8.32,;-2.67,7.7,;-2.67,6.16,;-4,5.39,;-4.01,3.85,;-2.67,3.08,;-2.67,1.54,;-4,.77,;-5.34,1.54,;-6.67,.76,;-7.74,1.37,;-6.66,-.78,;-7.99,-1.56,;-7.99,-3.1,;-9.32,-3.87,;-10.66,-3.1,;-11.72,-3.72,;-10.66,-1.56,;-9.33,-.79,;-5.34,3.08,;-6.68,3.84,;-7.74,3.22,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.66,-2.78,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1/C26H35NO3/c1-5-6-7-20-16-21(19-10-14-23(29-3)15-11-19)17-24(25(20)30-4)26(28)27-22-12-8-18(2)9-13-22/h10-11,14-18,22H,5-9,12-13H2,1-4H3,(H,27,28)/t18-,22+
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22n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 90: 526-36 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.066
BindingDB Entry DOI: 10.7270/Q270833D
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13122
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CC(C)C)C(=O)NO |r|
Show InChI InChI=1S/C20H26N2O5S/c1-15(2)13-19(20(23)21-24)22(14-16-7-5-4-6-8-16)28(25,26)18-11-9-17(27-3)10-12-18/h4-12,15,19,24H,13-14H2,1-3H3,(H,21,23)/t19-/m1/s1
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23n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077659
PNG
(CHEMBL281214 | [3-(3-Phenyl-pyrrolidin-1-ylmethyl)...)
Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCC(C2)c2ccccc2)c1
Show InChI InChI=1S/C23H28N2O/c26-23(25-13-5-2-6-14-25)21-11-7-8-19(16-21)17-24-15-12-22(18-24)20-9-3-1-4-10-20/h1,3-4,7-11,16,22H,2,5-6,12-15,17-18H2
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24n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082775
PNG
(CHEMBL3422786)
Show SMILES CCCn1c2ccccc2cc(C(=O)NC2CCC(C)CC2)c1=O |(2.67,-5.08,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.99,1.54,;5.06,.93,;3.99,3.08,;5.33,3.86,;5.33,5.4,;6.66,6.17,;7.99,5.4,;9.06,6.01,;7.99,3.86,;6.66,3.09,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C20H26N2O2/c1-3-12-22-18-7-5-4-6-15(18)13-17(20(22)24)19(23)21-16-10-8-14(2)9-11-16/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,21,23)
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25n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13133
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CC(C)(C)C)C(=O)NO |r|
Show InChI InChI=1S/C21H28N2O5S/c1-21(2,3)14-19(20(24)22-25)23(15-16-8-6-5-7-9-16)29(26,27)18-12-10-17(28-4)11-13-18/h5-13,19,25H,14-15H2,1-4H3,(H,22,24)/t19-/m1/s1
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28n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13121
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C23H24N2O5S/c1-30-20-12-14-21(15-13-20)31(28,29)25(17-19-10-6-3-7-11-19)22(23(26)24-27)16-18-8-4-2-5-9-18/h2-15,22,27H,16-17H2,1H3,(H,24,26)/t22-/m1/s1
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29n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077660
PNG
(2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-...)
Show SMILES Clc1ccc(cc1)C1CCN(CCCCN2Cc3ccccc3C2=O)C1
Show InChI InChI=1S/C22H25ClN2O/c23-20-9-7-17(8-10-20)18-11-14-24(15-18)12-3-4-13-25-16-19-5-1-2-6-21(19)22(25)26/h1-2,5-10,18H,3-4,11-16H2
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30n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077659
PNG
(CHEMBL281214 | [3-(3-Phenyl-pyrrolidin-1-ylmethyl)...)
Show SMILES O=C(N1CCCCC1)c1cccc(CN2CCC(C2)c2ccccc2)c1
Show InChI InChI=1S/C23H28N2O/c26-23(25-13-5-2-6-14-25)21-11-7-8-19(16-21)17-24-15-12-22(18-24)20-9-3-1-4-10-20/h1,3-4,7-11,16,22H,2,5-6,12-15,17-18H2
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31n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]-8-OH-DPAT


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13127
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CCSC)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S2/c1-26-16-8-10-17(11-9-16)28(24,25)21(14-15-6-4-3-5-7-15)18(12-13-27-2)19(22)20-23/h3-11,18,23H,12-14H2,1-2H3,(H,20,22)/t18-/m1/s1
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31n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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33n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM13126
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H24N2O5S/c1-14(2)18(19(22)20-23)21(13-15-7-5-4-6-8-15)27(24,25)17-11-9-16(26-3)10-12-17/h4-12,14,18,23H,13H2,1-3H3,(H,20,22)/t18-/m1/s1
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34n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077658
PNG
(1,1-Dioxo-2-[4-(3-phenyl-pyrrolidin-1-yl)-butyl]-1...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C21H24N2O3S/c24-21-19-10-4-5-11-20(19)27(25,26)23(21)14-7-6-13-22-15-12-18(16-22)17-8-2-1-3-9-17/h1-5,8-11,18H,6-7,12-16H2
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34n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT2A receptor of rat cerebrial cortex using [3H]-ketanserin


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50082773
PNG
(CHEMBL3422789)
Show SMILES CC1CCC(CC1)NC(=O)c1cc2ccccc2n(CCCO)c1=O |(9.06,6.01,;7.99,5.4,;6.66,6.17,;5.33,5.4,;5.33,3.86,;6.66,3.09,;7.99,3.86,;3.99,3.08,;3.99,1.54,;5.06,.93,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;3.74,-6,;2.66,-.77,;3.73,-1.38,)|
Show InChI InChI=1S/C20H26N2O3/c1-14-7-9-16(10-8-14)21-19(24)17-13-15-5-2-3-6-18(15)22(20(17)25)11-4-12-23/h2-3,5-6,13-14,16,23H,4,7-12H2,1H3,(H,21,24)
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36n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP-55940 from recombinant human CB2 receptor overexpressed in HEK293 cell membranes after 90 mins


Eur J Med Chem 97: 10-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.034
BindingDB Entry DOI: 10.7270/Q2VQ34DS
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13119
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hyd...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](C)C(=O)NO |r|
Show InChI InChI=1S/C17H20N2O5S/c1-13(17(20)18-21)19(12-14-6-4-3-5-7-14)25(22,23)16-10-8-15(24-2)9-11-16/h3-11,13,21H,12H2,1-2H3,(H,18,20)/t13-/m1/s1
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36n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13100
PNG
(2-[(2-cyclohexylethyl)(4-methoxybenzene)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCC1CCCCC1)CC(=O)NO
Show InChI InChI=1S/C17H26N2O5S/c1-24-15-7-9-16(10-8-15)25(22,23)19(13-17(20)18-21)12-11-14-5-3-2-4-6-14/h7-10,14,21H,2-6,11-13H2,1H3,(H,18,20)
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38n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13135
PNG
((2R,3S)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-...)
Show SMILES CCC(C)[C@@H](N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO |r|
Show InChI InChI=1S/C20H26N2O5S/c1-4-15(2)19(20(23)21-24)22(14-16-8-6-5-7-9-16)28(25,26)18-12-10-17(27-3)11-13-18/h5-13,15,19,24H,4,14H2,1-3H3,(H,21,23)/t15?,19-/m1/s1
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39n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13141
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](CC(C)(C)C)C(=O)NO |r|
Show InChI InChI=1S/C20H27N3O5S/c1-20(2,3)12-18(19(24)22-25)23(14-15-6-5-11-21-13-15)29(26,27)17-9-7-16(28-4)8-10-17/h5-11,13,18,25H,12,14H2,1-4H3,(H,22,24)/t18-/m1/s1
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42n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
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43n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50077663
PNG
(CHEMBL280534 | {3-[3-(4-Chloro-phenyl)-pyrrolidin-...)
Show SMILES Clc1ccc(cc1)C1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)C1
Show InChI InChI=1S/C23H27ClN2O/c24-22-9-7-19(8-10-22)21-11-14-25(17-21)16-18-5-4-6-20(15-18)23(27)26-12-2-1-3-13-26/h4-10,15,21H,1-3,11-14,16-17H2
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44n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL




Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13134
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-3-cyc...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CC1CCCCC1)C(=O)NO |r|
Show InChI InChI=1S/C23H30N2O5S/c1-30-20-12-14-21(15-13-20)31(28,29)25(17-19-10-6-3-7-11-19)22(23(26)24-27)16-18-8-4-2-5-9-18/h3,6-7,10-15,18,22,27H,2,4-5,8-9,16-17H2,1H3,(H,24,26)/t22-/m1/s1
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44n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13137
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](CC(C)C)C(=O)NO |r|
Show InChI InChI=1S/C19H25N3O5S/c1-14(2)11-18(19(23)21-24)22(13-15-5-4-10-20-12-15)28(25,26)17-8-6-16(27-3)7-9-17/h4-10,12,14,18,24H,11,13H2,1-3H3,(H,21,23)/t18-/m1/s1
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46n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077662
PNG
(2-[4-(3-Phenyl-pyrrolidin-1-yl)-butyl]-2,3-dihydro...)
Show SMILES O=C1N(CCCCN2CCC(C2)c2ccccc2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-11-5-4-10-20(21)17-24(22)14-7-6-13-23-15-12-19(16-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
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46n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT2A receptor of rat cerebrial cortex using [3H]-ketanserin


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50077663
PNG
(CHEMBL280534 | {3-[3-(4-Chloro-phenyl)-pyrrolidin-...)
Show SMILES Clc1ccc(cc1)C1CCN(Cc2cccc(c2)C(=O)N2CCCCC2)C1
Show InChI InChI=1S/C23H27ClN2O/c24-22-9-7-19(8-10-22)21-11-14-25(17-21)16-18-5-4-6-20(15-18)23(27)26-12-2-1-3-13-26/h4-10,15,21H,1-3,11-14,16-17H2
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46n/an/an/an/an/an/an/an/a



POSTECH

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-HT2A receptor of rat cerebrial cortex using [3H]-ketanserin


Bioorg Med Chem Lett 9: 1379-84 (1999)


BindingDB Entry DOI: 10.7270/Q2862FMC
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM13131
PNG
((2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-3-(te...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@H](COC(C)(C)C)C(=O)NO |r|
Show InChI InChI=1S/C21H28N2O6S/c1-21(2,3)29-15-19(20(24)22-25)23(14-16-8-6-5-7-9-16)30(26,27)18-12-10-17(28-4)11-13-18/h5-13,19,25H,14-15H2,1-4H3,(H,22,24)/t19-/m1/s1
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48n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
Stromelysin inhibitory activity is based on the hydrolysis of substance P by recombinant human stromelysin to generate a fragment, substance P 7-11, ...


J Med Chem 40: 2525-32 (1997)


Article DOI: 10.1021/jm960871c
BindingDB Entry DOI: 10.7270/Q2MW2FC7
More data for this
Ligand-Target Pair
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