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Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'smith' and Initial = 'da'   
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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097905
PNG
(CHEMBL3589960)
Show SMILES CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(10.02,2.79,;8.78,2.77,;9.39,3.84,;9.41,1.71,;7.24,2.75,;6.49,1.4,;5.89,.33,;7.12,.35,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-11.34,-4.22,;-9.35,-5.69,;-7.84,-5.37,)|
Show InChI InChI=1S/C24H26Cl2F3N7O2/c1-23(2,12-24(3,28)29)34-22(37)35-10-15-17(11-35)32-21(30)33-20(15)19-16(26)6-13(25)7-18(19)38-5-4-36-9-14(27)8-31-36/h6-9H,4-5,10-12H2,1-3H3,(H,34,37)(H2,30,32,33)
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1.70n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097903
PNG
(CHEMBL3589958)
Show SMILES CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1 |(5.89,.33,;6.49,1.4,;7.12,.35,;7.24,2.75,;8.78,2.77,;9.39,3.84,;10.02,2.79,;9.41,1.71,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-11.34,-4.22,;-9.35,-5.69,;-7.84,-5.37,)|
Show InChI InChI=1S/C23H23Cl2F4N7O2/c1-22(2,11-23(27,28)29)34-21(37)35-9-14-16(10-35)32-20(30)33-19(14)18-15(25)5-12(24)6-17(18)38-4-3-36-8-13(26)7-31-36/h5-8H,3-4,9-11H2,1-2H3,(H,34,37)(H2,30,32,33)
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2.10n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097907
PNG
(CHEMBL3589962)
Show SMILES CC(C)(NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cc(F)cn1)C12CC(C1)C2 |(6.8,.01,;7,1.23,;7.95,.45,;5.55,.68,;5.31,-.84,;6.26,-1.62,;3.87,-1.38,;2.61,-.55,;1.4,-1.49,;-.12,-1.2,;-1.12,-2.4,;-2.33,-2.19,;-.59,-3.85,;.94,-4.12,;1.92,-2.93,;3.45,-2.87,;1.47,-5.57,;2.99,-5.84,;3.78,-4.9,;3.51,-7.29,;2.51,-8.47,;2.93,-9.63,;1,-8.19,;.48,-6.75,;-1.04,-6.48,;-2.03,-7.65,;-3.55,-7.38,;-4.54,-8.56,;-6.07,-8.44,;-6.64,-9.86,;-7.84,-10.16,;-5.46,-10.85,;-4.16,-10.04,;7.24,2.75,;6.13,1.66,;5.06,3.02,;6.27,2.44,;6.44,4.11,)|
Show InChI InChI=1S/C26H28Cl2FN7O2/c1-25(2,26-7-14(8-26)9-26)34-24(37)35-12-17-19(13-35)32-23(30)33-22(17)21-18(28)5-15(27)6-20(21)38-4-3-36-11-16(29)10-31-36/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3,(H,34,37)(H2,30,32,33)
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3.30n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097904
PNG
(CHEMBL3589959)
Show SMILES CC(F)(F)CC(C)(C)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(10.02,2.79,;8.78,2.77,;9.39,3.84,;9.41,1.71,;7.24,2.75,;6.49,1.4,;5.89,.33,;7.12,.35,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-9.35,-5.69,;-7.84,-5.37,)|
Show InChI InChI=1S/C24H27Cl2F2N7O2/c1-23(2,13-24(3,27)28)33-22(36)34-11-15-17(12-34)31-21(29)32-20(15)19-16(26)9-14(25)10-18(19)37-8-7-35-6-4-5-30-35/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,33,36)(H2,29,31,32)
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6.60n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097906
PNG
(CHEMBL3589961)
Show SMILES CC(C)(NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1)C12CC(C1)C2 |(6.8,.01,;7,1.23,;7.95,.45,;5.55,.68,;5.31,-.84,;6.26,-1.62,;3.87,-1.38,;2.61,-.55,;1.4,-1.49,;-.12,-1.2,;-1.12,-2.4,;-2.33,-2.19,;-.59,-3.85,;.94,-4.12,;1.92,-2.93,;3.45,-2.87,;1.47,-5.57,;2.99,-5.84,;3.78,-4.9,;3.51,-7.29,;2.51,-8.47,;2.93,-9.63,;1,-8.19,;.48,-6.75,;-1.04,-6.48,;-2.03,-7.65,;-3.55,-7.38,;-4.54,-8.56,;-6.07,-8.44,;-6.64,-9.86,;-5.46,-10.85,;-4.16,-10.04,;7.24,2.75,;6.13,1.66,;5.06,3.02,;6.27,2.44,;6.44,4.11,)|
Show InChI InChI=1S/C26H29Cl2N7O2/c1-25(2,26-10-15(11-26)12-26)33-24(36)34-13-17-19(14-34)31-23(29)32-22(17)21-18(28)8-16(27)9-20(21)37-7-6-35-5-3-4-30-35/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H,33,36)(H2,29,31,32)
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7.30n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50097902
PNG
(CHEMBL3589957)
Show SMILES CC(C)(CC(F)(F)F)NC(=O)N1Cc2nc(N)nc(c2C1)-c1c(Cl)cc(Cl)cc1OCCn1cccn1 |(5.89,.33,;6.49,1.4,;7.12,.35,;7.24,2.75,;8.78,2.77,;9.39,3.84,;10.02,2.79,;9.41,1.71,;4.95,1.38,;4.2,.04,;4.83,-1.02,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;-1.02,-3.09,;.31,-3.87,;1.37,-3.26,;.3,-5.41,;-1.04,-6.17,;-1.04,-7.41,;-2.37,-5.4,;-2.36,-3.86,;-3.69,-3.09,;-5.03,-3.85,;-6.36,-3.08,;-7.7,-3.85,;-9.09,-3.21,;-10.12,-4.35,;-9.35,-5.69,;-7.84,-5.37,)|
Show InChI InChI=1S/C23H24Cl2F3N7O2/c1-22(2,12-23(26,27)28)33-21(36)34-10-14-16(11-34)31-20(29)32-19(14)18-15(25)8-13(24)9-17(18)37-7-6-35-5-3-4-30-35/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,33,36)(H2,29,31,32)
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9.70n/an/an/an/an/an/an/an/a



Pharmacokinetics

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HSP90 by scintillation proximity competition binding assay


J Med Chem 58: 5691-8 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00201
BindingDB Entry DOI: 10.7270/Q2ZP47W8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 170n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 190n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 210n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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n/an/a 230n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 230n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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n/an/a 240n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 240n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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n/an/a 250n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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n/an/a 250n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386391
PNG
(CHEMBL1411333)
Show SMILES CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
Show InChI InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22)
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386409
PNG
(CHEMBL2047299)
Show SMILES CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
Show InChI InChI=1S/C18H19BrN2O2/c1-12(2)10-17(22)20-13-6-5-7-14(11-13)21-18(23)15-8-3-4-9-16(15)19/h3-9,11-12H,10H2,1-2H3,(H,20,22)(H,21,23)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386408
PNG
(CHEMBL2047297)
Show SMILES CCCCNc1cccc(NC(=O)c2ccccc2Br)c1
Show InChI InChI=1S/C17H19BrN2O/c1-2-3-11-19-13-7-6-8-14(12-13)20-17(21)15-9-4-5-10-16(15)18/h4-10,12,19H,2-3,11H2,1H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386400
PNG
(CHEMBL2049115)
Show SMILES CCCC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Br)c1
Show InChI InChI=1S/C17H16BrClN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-9-11(19)7-8-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386398
PNG
(CHEMBL2049113)
Show SMILES CCCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2Br)c1
Show InChI InChI=1S/C17H16BrFN2O2/c1-2-4-16(22)20-12-5-3-6-13(10-12)21-17(23)14-8-7-11(19)9-15(14)18/h3,5-10H,2,4H2,1H3,(H,20,22)(H,21,23)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 430n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 440n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 440n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 450n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 450n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50018056
PNG
((AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-...)
Show SMILES CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc12
Show InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
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n/an/a 460n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 460n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 480n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 480n/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL




J Med Chem 32: 1164-72 (1989)

More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM50386397
PNG
(CHEMBL2049112)
Show SMILES CCCC(=O)Nc1cccc(NC(=O)c2cc(C)ccc2Br)c1
Show InChI InChI=1S/C18H19BrN2O2/c1-3-5-17(22)20-13-6-4-7-14(11-13)21-18(23)15-10-12(2)8-9-16(15)19/h4,6-11H,3,5H2,1-2H3,(H,20,22)(H,21,23)
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n/an/a 480n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin afte...


ACS Med Chem Lett 3: 232-237 (2012)


Article DOI: 10.1021/ml2002696
BindingDB Entry DOI: 10.7270/Q2Q52QP8
More data for this
Ligand-Target Pair
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