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Compile Data Set for Download or QSAR

Found 2540 hits with Last Name = 'shah' and Initial = 's'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50186527
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(-2.49,.49,;-2.49,-1.05,;-1.15,-1.81,;.18,-1.04,;1.52,-1.8,;.45,-2.91,;1.56,-3.98,;1.59,-5.52,;2.63,-2.87,;2.86,-1.02,;4.18,-1.79,;5.51,-1.03,;5.51,.51,;4.18,1.27,;2.85,.51,;-3.82,-1.82,;-5.15,-1.06,;-6.48,-1.83,;-6.48,-3.37,;-5.15,-4.14,;-3.81,-3.37,;-5.15,-5.68,;-6.7,-5.67,;-3.62,-5.68,;-5.14,-7.22,;-7.82,-1.06,;-7.05,.28,;-8.59,-2.39,;-9.15,-.29,)|
Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072606
PNG
(CHEMBL3409578)
Show SMILES COc1cccc(c1)C(CO)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C23H26N4O4/c1-30-19-4-2-3-17(13-19)21(15-28)27-10-6-16(14-22(27)29)20-5-9-24-23(26-20)25-18-7-11-31-12-8-18/h2-6,9-10,13-14,18,21,28H,7-8,11-12,15H2,1H3,(H,24,25,26)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072602
PNG
(CHEMBL3409573)
Show SMILES OCC(c1ccc(Cl)cc1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23ClN4O3/c23-17-3-1-15(2-4-17)20(14-28)27-10-6-16(13-21(27)29)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18/h1-6,9-10,13,18,20,28H,7-8,11-12,14H2,(H,24,25,26)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186522
PNG
(CHEMBL379072 | trans-N-{3-[(R)-1-(3,5-bis-trifluor...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.8,wD:4.3,(.79,-3.02,;.8,-4.56,;2.13,-5.33,;3.46,-4.55,;4.8,-5.32,;3.73,-6.43,;4.84,-7.49,;5.91,-6.38,;4.88,-9.03,;3.56,-9.83,;3.59,-11.37,;2.21,-9.09,;6.13,-4.54,;7.46,-5.31,;8.79,-4.54,;8.78,-2.99,;7.44,-2.23,;6.11,-3.01,;-.54,-5.34,;-1.87,-4.57,;-3.2,-5.34,;-3.2,-6.89,;-1.87,-7.66,;-.53,-6.89,;-1.87,-9.2,;-3.41,-9.19,;-.33,-9.19,;-1.85,-10.74,;-4.53,-4.57,;-3.77,-3.24,;-5.31,-5.9,;-5.87,-3.8,)|
Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072554
PNG
(CHEMBL3409600)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1nc(NC2CCOCC2)ncc1F
Show InChI InChI=1/C22H21ClF2N4O3/c23-16-2-1-13(9-17(16)24)19(12-30)29-6-3-14(10-20(29)31)21-18(25)11-26-22(28-21)27-15-4-7-32-8-5-15/h1-3,6,9-11,15,19,30H,4-5,7-8,12H2,(H,26,27,28)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM120107
PNG
(US8697715, 120 | US9259470, 120)
Show SMILES OCC(c1cc(F)cc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1S/C22H22ClFN4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
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0.100n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081110
PNG
(Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yl...)
Show SMILES FC(F)(F)c1nc2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C17H16F3N3O/c18-17(19,20)16-22-13-7-4-8-14(15(13)23-16)24-10-9-21-11-12-5-2-1-3-6-12/h1-8,21H,9-11H2,(H,22,23)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50081108
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol...)
Show SMILES S=c1[nH]c2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C16H17N3OS/c21-16-18-13-7-4-8-14(15(13)19-16)20-10-9-17-11-12-5-2-1-3-6-12/h1-8,17H,9-11H2,(H2,18,19,21)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081112
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol...)
Show SMILES O=c1[nH]c2cccc(OCCNCc3ccccc3)c2[nH]1
Show InChI InChI=1S/C16H17N3O2/c20-16-18-13-7-4-8-14(15(13)19-16)21-10-9-17-11-12-5-2-1-3-6-12/h1-8,17H,9-11H2,(H2,18,19,20)
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0.180n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243425
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20+,23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243427
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21+,24-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243428
PNG
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21-,24-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072612
PNG
(CHEMBL3409584)
Show SMILES OCC(c1cc(Cl)cc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22Cl2N4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072553
PNG
(CHEMBL3409599)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1/C22H21Cl2FN4O3/c23-16-2-1-13(9-18(16)25)19(12-30)29-6-3-14(10-20(29)31)21-17(24)11-26-22(28-21)27-15-4-7-32-8-5-15/h1-3,6,9-11,15,19,30H,4-5,7-8,12H2,(H,26,27,28)
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072613
PNG
(CHEMBL3409587)
Show SMILES OC[C@H](c1cccc(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1 |r|
Show InChI InChI=1/C22H23FN4O3/c23-17-3-1-2-16(12-17)20(14-28)27-9-5-15(13-21(27)29)19-4-8-24-22(26-19)25-18-6-10-30-11-7-18/h1-5,8-9,12-13,18,20,28H,6-7,10-11,14H2,(H,24,25,26)/t20-/s2
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0.200n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081107
PNG
(4-(2-Benzylamino-ethoxy)-6-chloro-1,3-dihydro-benz...)
Show SMILES Clc1cc(OCCNCc2ccccc2)c2[nH]c(=S)[nH]c2c1
Show InChI InChI=1S/C16H16ClN3OS/c17-12-8-13-15(20-16(22)19-13)14(9-12)21-7-6-18-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H2,19,20,22)
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0.210n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50077578
PNG
(4-(2-Benzylamino-ethoxy)-1,3-dihydro-indol-2-one |...)
Show SMILES O=C1Cc2c(N1)cccc2OCCNCc1ccccc1
Show InChI InChI=1S/C17H18N2O2/c20-17-11-14-15(19-17)7-4-8-16(14)21-10-9-18-12-13-5-2-1-3-6-13/h1-8,18H,9-12H2,(H,19,20)
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0.210n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50081106
PNG
(4-(2-Benzylamino-ethoxy)-6-chloro-1,3-dihydro-benz...)
Show SMILES Clc1cc(OCCNCc2ccccc2)c2[nH]c(=O)[nH]c2c1
Show InChI InChI=1S/C16H16ClN3O2/c17-12-8-13-15(20-16(21)19-13)14(9-12)22-7-6-18-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H2,19,20,21)
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0.25n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium


Bioorg Med Chem Lett 9: 2593-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2FBG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243375
PNG
(CHEMBL451765 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES CCC(=O)N[C@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186525
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(C1)NCc1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(17.4,-36.54,;17.4,-38.08,;18.74,-38.84,;20.07,-38.07,;21.41,-38.83,;20.34,-39.94,;21.45,-41.01,;22.52,-39.9,;21.48,-42.55,;20.17,-43.35,;20.2,-44.89,;18.88,-45.68,;18.91,-47.22,;20.26,-47.96,;21.59,-47.15,;21.55,-45.62,;22.74,-38.06,;24.06,-38.82,;25.39,-38.05,;25.39,-36.51,;24.04,-35.74,;22.72,-36.52,;16.07,-38.85,;14.74,-38.09,;13.41,-38.86,;13.4,-40.4,;14.74,-41.17,;16.08,-40.4,;14.74,-42.71,;13.19,-42.7,;16.27,-42.71,;14.75,-44.25,;12.07,-38.09,;12.83,-36.75,;11.29,-39.42,;10.74,-37.32,)|
Show InChI InChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM120098
PNG
(US8697715, 57 | US9259470, 57)
Show SMILES OC[C@H](c1cccc(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1 |r|
Show InChI InChI=1S/C22H23ClN4O3/c23-17-3-1-2-16(12-17)20(14-28)27-9-5-15(13-21(27)29)19-4-8-24-22(26-19)25-18-6-10-30-11-7-18/h1-5,8-9,12-13,18,20,28H,6-7,10-11,14H2,(H,24,25,26)/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243337
PNG
(CHEMBL452270 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](NC(C)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F6N2O3/c1-13(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)34-12-21(16-6-4-3-5-7-16)11-19(20(33)31-21)30-14(2)32/h3-10,13,19H,11-12H2,1-2H3,(H,30,32)(H,31,33)/t13-,19+,21-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186528
PNG
(CHEMBL212112 | cis-1-{3-[(R)-1-(3,5-bis-trifluorom...)
Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(22.41,-39.62,;22.42,-41.16,;23.75,-41.93,;25.09,-41.15,;26.42,-41.92,;27.53,-42.98,;26.47,-44.1,;25.36,-43.03,;26.5,-45.64,;25.28,-46.57,;25.78,-48.02,;27.32,-47.99,;27.77,-46.52,;29.22,-46.01,;27.75,-41.14,;29.08,-41.91,;30.41,-41.14,;30.41,-39.6,;29.06,-38.83,;27.74,-39.61,;21.09,-41.94,;19.75,-41.17,;18.42,-41.95,;18.42,-43.49,;19.76,-44.26,;21.09,-43.49,;19.75,-45.8,;18.21,-45.79,;21.29,-45.8,;19.77,-47.34,;17.09,-41.18,;17.85,-39.84,;16.31,-42.51,;15.76,-40.4,)|
Show InChI InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21-,23-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072557
PNG
(CHEMBL3409408)
Show SMILES Clc1ccc(Cn2ccc(cc2=O)-c2ccnc(NC3CCOCC3)n2)cc1
Show InChI InChI=1S/C21H21ClN4O2/c22-17-3-1-15(2-4-17)14-26-10-6-16(13-20(26)27)19-5-9-23-21(25-19)24-18-7-11-28-12-8-18/h1-6,9-10,13,18H,7-8,11-12,14H2,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072610
PNG
(CHEMBL3409582)
Show SMILES OCC(c1ccc(F)c(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-17-11-15(1-2-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072599
PNG
(CHEMBL3409589)
Show SMILES OC[C@H](c1ccc(F)c(Cl)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1 |r|
Show InChI InChI=1/C22H22ClFN4O3/c23-17-11-15(1-2-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/s2
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0.300n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243376
PNG
(CHEMBL452532 | N-((3R,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES CCC(=O)N[C@@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19-,22-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243474
PNG
((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186531
PNG
(CHEMBL379073 | cis-N-{3-[(R)-1-(3,5-bis-trifluorom...)
Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(3.11,.86,;3.11,-.68,;4.45,-1.45,;5.78,-.67,;7.12,-1.44,;8.23,-2.5,;7.16,-3.61,;6.05,-2.55,;7.19,-5.15,;5.88,-5.95,;5.91,-7.49,;4.53,-5.21,;8.45,-.66,;9.78,-1.43,;11.11,-.65,;11.1,.89,;9.76,1.65,;8.43,.87,;1.78,-1.46,;.45,-.69,;-.88,-1.46,;-.88,-3.01,;.45,-3.78,;1.79,-3.01,;.45,-5.32,;-1.1,-5.3,;1.98,-5.31,;.46,-6.86,;-2.22,-.69,;-1.45,.65,;-2.99,-2.02,;-3.55,.08,)|
Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072609
PNG
(CHEMBL3409581)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072460
PNG
(CHEMBL3409603)
Show SMILES OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2COC2)n1 |r|
Show InChI InChI=1/C20H18ClFN4O3/c21-15-2-1-13(7-16(15)22)18(9-27)26-6-4-12(8-19(26)28)17-3-5-23-20(25-17)24-14-10-29-11-14/h1-8,14,18,27H,9-11H2,(H,23,24,25)/t18-/s2
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072556
PNG
(CHEMBL3409407)
Show SMILES Clc1cccc(Cn2ccc(cc2=O)-c2ccnc(NC3CCOCC3)n2)c1
Show InChI InChI=1S/C21H21ClN4O2/c22-17-3-1-2-15(12-17)14-26-9-5-16(13-20(26)27)19-4-8-23-21(25-19)24-18-6-10-28-11-7-18/h1-5,8-9,12-13,18H,6-7,10-11,14H2,(H,23,24,25)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243476
PNG
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)
Show SMILES C[C@@H](OC[C@]1(CC(N)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C21H20F6N2O2/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t12-,17?,19-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072601
PNG
(CHEMBL3409572)
Show SMILES OCC(c1ccccc1Cl)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H23ClN4O3/c23-18-4-2-1-3-17(18)20(14-28)27-10-6-15(13-21(27)29)19-5-9-24-22(26-19)25-16-7-11-30-12-8-16/h1-6,9-10,13,16,20,28H,7-8,11-12,14H2,(H,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186520
PNG
(CHEMBL379520 | trans-1-{3-[(R)-1-(3,5-bis-trifluor...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.8,wD:4.3,(-2.23,-39.04,;-2.22,-40.58,;-.89,-41.35,;.45,-40.57,;1.78,-41.34,;.72,-42.45,;1.83,-43.51,;2.89,-42.4,;1.86,-45.05,;.64,-45.99,;1.14,-47.44,;2.68,-47.41,;3.13,-45.93,;4.58,-45.43,;3.11,-40.56,;4.44,-41.33,;5.77,-40.55,;5.77,-39.01,;4.42,-38.25,;3.1,-39.03,;-3.55,-41.36,;-4.89,-40.59,;-6.22,-41.36,;-6.22,-42.91,;-4.88,-43.68,;-3.55,-42.91,;-4.89,-45.22,;-6.43,-45.2,;-3.35,-45.21,;-4.87,-46.76,;-7.55,-40.59,;-6.79,-39.25,;-8.33,-41.92,;-8.88,-39.82,)|
Show InChI InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21-,23+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50021717
PNG
(CHEMBL3298414)
Show SMILES OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(F)c(Cl)c1 |r|
Show InChI InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50186518
PNG
(CHEMBL210641 | cis-3-(((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](OC[C@@]1(C[C@](N)(C1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.9,wD:6.6,4.3,(6.13,1.85,;6.13,.31,;7.47,-.46,;8.8,.32,;10.14,-.45,;11.24,-1.52,;10.17,-2.63,;11.5,-3.39,;9.07,-1.56,;8.81,-3.36,;7.5,-2.54,;8.76,-4.9,;11.47,.33,;12.8,-.44,;14.12,.33,;14.12,1.87,;12.77,2.64,;11.45,1.86,;4.8,-.47,;4.81,-2.02,;3.47,-2.79,;2.13,-2.02,;2.14,-.47,;3.47,.3,;.8,.3,;1.56,1.63,;.02,-1.03,;-.54,1.07,;3.47,-4.33,;5,-4.32,;1.92,-4.32,;3.48,-5.87,)|
Show InChI InChI=1S/C22H22F6N2O2/c1-13(14-7-16(21(23,24)25)9-17(8-14)22(26,27)28)32-12-19(15-5-3-2-4-6-15)10-20(30,11-19)18(29)31/h2-9,13H,10-12,30H2,1H3,(H2,29,31)/t13-,19-,20-/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186523
PNG
(CHEMBL214194 | cis-3-(((R)-1-(3,5-bis(trifluoromet...)
Show SMILES CNC(=O)[C@]1(N)C[C@@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(C1)c1ccccc1 |wU:10.10,4.3,wD:4.4,7.7,(-.65,-7.07,;.66,-6.27,;2.02,-7.01,;2.05,-8.55,;3.34,-6.21,;4.64,-7.01,;4.44,-5.13,;3.36,-4.03,;2.05,-3.23,;.7,-3.96,;-.61,-3.16,;-.58,-1.62,;-1.97,-3.89,;-2.01,-5.44,;-3.37,-6.18,;-4.68,-5.37,;-4.63,-3.82,;-3.28,-3.09,;-5.94,-3.01,;-5.14,-1.7,;-6.76,-4.32,;-7.26,-2.2,;-3.41,-7.71,;-1.88,-7.75,;-4.96,-7.66,;-3.44,-9.25,;2.26,-5.11,;4.72,-3.29,;6.02,-4.1,;7.38,-3.37,;7.42,-1.83,;6.09,-1.02,;4.75,-1.76,)|
Show InChI InChI=1S/C23H24F6N2O2/c1-14(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)33-13-20(16-6-4-3-5-7-16)11-21(30,12-20)19(32)31-2/h3-10,14H,11-13,30H2,1-2H3,(H,31,32)/t14-,20-,21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186530
PNG
((R)-5-((3-((1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OCC1(CC(C1)NCc1n[nH]c(=O)[nH]1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(6.12,-4.05,;6.12,-5.59,;7.46,-6.35,;8.79,-5.58,;10.13,-6.34,;9.06,-7.45,;10.17,-8.52,;11.24,-7.41,;10.2,-10.06,;8.89,-10.86,;8.92,-12.4,;7.68,-13.32,;8.19,-14.78,;9.73,-14.74,;10.67,-15.96,;10.17,-13.26,;11.46,-5.57,;12.79,-6.34,;14.12,-5.56,;14.11,-4.02,;12.77,-3.26,;11.44,-4.03,;4.79,-6.36,;3.46,-5.6,;2.13,-6.37,;2.13,-7.91,;3.46,-8.69,;4.8,-7.91,;3.46,-10.23,;1.91,-10.21,;4.99,-10.22,;3.47,-11.77,;.79,-5.6,;1.56,-4.26,;.02,-6.93,;-.54,-4.83,)|
Show InChI InChI=1S/C24H24F6N4O2/c1-14(15-7-17(23(25,26)27)9-18(8-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)10-19(11-22)31-12-20-32-21(35)34-33-20/h2-9,14,19,31H,10-13H2,1H3,(H2,32,33,34,35)/t14-,19?,22?/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243426
PNG
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072608
PNG
(CHEMBL3409580)
Show SMILES OCC(c1ccc(F)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22F2N4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)
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0.5n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072611
PNG
(CHEMBL3409583)
Show SMILES OCC(c1cc(F)cc(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C22H22F2N4O3/c23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)
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0.5n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243475
PNG
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)
Show SMILES C[C@@H](OC[C@]1(CC(O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,19-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072550
PNG
(CHEMBL3409595)
Show SMILES OCC(c1ccc(Cl)c(F)c1)n1ncc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C21H21ClFN5O3/c22-16-2-1-13(9-17(16)23)19(12-29)28-20(30)10-14(11-25-28)18-3-6-24-21(27-18)26-15-4-7-31-8-5-15/h1-3,6,9-11,15,19,29H,4-5,7-8,12H2,(H,24,26,27)
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0.600n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243264
PNG
((S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50021718
PNG
(CHEMBL3298678)
Show SMILES OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1 |r|
Show InChI InChI=1S/C21H25ClFN5O3/c22-16-2-1-13(9-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM120086
PNG
(US8697715, 1 | US9259470, 1)
Show SMILES OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1 |r|
Show InChI InChI=1S/C22H22ClFN4O3/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27)/t20-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50072607
PNG
(CHEMBL3409579)
Show SMILES OCC(c1cccc(c1)C#N)n1ccc(cc1=O)-c1ccnc(NC2CCOCC2)n1
Show InChI InChI=1/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27)
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0.600n/an/an/an/an/an/an/an/a



Array BioPharma Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged human ERK2 expressed in Escherichia coli measured over 30 mins by competition assay


J Med Chem 58: 1976-91 (2015)


Article DOI: 10.1021/jm501921k
BindingDB Entry DOI: 10.7270/Q2TM7CT7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243373
PNG
(CHEMBL451763 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](NS(C)(=O)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C22H22F6N2O4S/c1-13(14-8-16(21(23,24)25)10-17(9-14)22(26,27)28)34-12-20(15-6-4-3-5-7-15)11-18(19(31)29-20)30-35(2,32)33/h3-10,13,18,30H,11-12H2,1-2H3,(H,29,31)/t13-,18+,20-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177387
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
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