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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'shaw' and Initial = 'de'   
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
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201010
PNG
(((2R,3aR,4R,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H17N2O9P/c1-5-2-14(12(17)13-10(5)16)11-9-8(6(3-15)21-11)22-7(23-9)4-24(18,19)20/h2,6-9,11,15H,3-4H2,1H3,(H,13,16,17)(H2,18,19,20)/t6-,7-,8-,9-,11-/m1/s1
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236n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201013
PNG
(((2S,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3C[C@@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-10-8(9(4-16)23-12)2-7(22-10)5-24(19,20)21/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8+,9+,10+,12+/m0/s1
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1.05E+3n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201015
PNG
(((2R,3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CP(O)(O)=O)C[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-8-2-7(5-24(19,20)21)22-10(8)9(4-16)23-12/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,10+,12-/m1/s1
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8.03E+3n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201012
PNG
(((2R,3aR,4S,6R,6aR)-4-(hydroxymethyl)-6-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3C[C@H](CP(O)(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-10-8(9(4-16)23-12)2-7(22-10)5-24(19,20)21/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,10-,12-/m1/s1
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3.34E+4n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201011
PNG
(2-((2R,3aR,4R,6R,6aR)-4-(hydroxymethyl)-6-(5-methy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H](CC(O)=O)O[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H16N2O8/c1-5-3-15(13(20)14-11(5)19)12-10-9(6(4-16)21-12)22-8(23-10)2-7(17)18/h3,6,8-10,12,16H,2,4H2,1H3,(H,17,18)(H,14,19,20)/t6-,8-,9-,10-,12-/m1/s1
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4.35E+4n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Thymidine Phosphorylase (TP)


(Homo sapiens (Human))
BDBM50201014
PNG
(((2S,3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(5-methyl-...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@H](CP(O)(O)=O)C[C@@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H19N2O8P/c1-6-3-15(13(18)14-11(6)17)12-8-2-7(5-24(19,20)21)22-10(8)9(4-16)23-12/h3,7-10,12,16H,2,4-5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8+,9+,10-,12+/m0/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Attenuon, LLC

Curated by ChEMBL


Assay Description
Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay


J Med Chem 49: 7807-15 (2006)


Article DOI: 10.1021/jm060428u
BindingDB Entry DOI: 10.7270/Q2FB52KF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191945
PNG
(CHEMBL3904768)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCc1ccc(F)c(F)c1
Show InChI InChI=1S/C26H19F3N6O2/c1-34-22(6-8-32-34)16-7-9-35-23(14-30-24(35)12-16)26(37)33-21-11-17(3-5-19(21)28)25(36)31-13-15-2-4-18(27)20(29)10-15/h2-12,14H,13H2,1H3,(H,31,36)(H,33,37)
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n/an/a 0.0900n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191977
PNG
(CHEMBL3983564)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cc[nH]n2)c1
Show InChI InChI=1S/C30H29FN8O2/c1-37-12-14-38(15-13-37)26-5-3-2-4-22(26)18-33-29(40)21-6-7-23(31)25(16-21)35-30(41)27-19-32-28-17-20(9-11-39(27)28)24-8-10-34-36-24/h2-11,16-17,19H,12-15,18H2,1H3,(H,33,40)(H,34,36)(H,35,41)
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n/an/a<0.100n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099511
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)cnc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29Cl2N3O2/c1-33-27(21-7-9-22(30)10-8-21)24(25-17-23(31)19-32-28(25)33)11-12-26(35)34-15-13-29(36,14-16-34)18-20-5-3-2-4-6-20/h2-10,17,19,36H,11-16,18H2,1H3
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n/an/a 0.150n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099516
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)22-7-9-23(31)10-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,36H,12,14-18,20H2,1H3
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n/an/a 0.160n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191981
PNG
(CHEMBL3979322)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)27-6-4-3-5-23(27)19-34-30(41)22-7-8-24(32)25(17-22)36-31(42)28-20-33-29-18-21(10-12-40(28)29)26-9-11-35-38(26)2/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,34,41)(H,36,42)
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n/an/a 0.180n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099514
PNG
(3-[5-Acetyl-2-(4-chloro-phenyl)-1-methyl-1H-indol-...)
Show SMILES CC(=O)c1ccc2n(C)c(c(CCC(=O)N3CCC(O)(Cc4ccccc4)CC3)c2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C32H33ClN2O3/c1-22(36)25-10-14-29-28(20-25)27(31(34(29)2)24-8-11-26(33)12-9-24)13-15-30(37)35-18-16-32(38,17-19-35)21-23-6-4-3-5-7-23/h3-12,14,20,38H,13,15-19,21H2,1-2H3
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n/an/a 0.190n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191973
PNG
(CHEMBL3940697)
Show SMILES Cn1cc(cn1)-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)8-4-10-34(27)12-9-29-25(36)19-5-6-21(28)22(13-19)32-26(37)23-16-30-24-14-18(7-11-35(23)24)20-15-31-33(3)17-20/h5-7,11,13-17H,4,8-10,12H2,1-3H3,(H,29,36)(H,32,37)
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n/an/a 0.190n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114943
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F |wD:9.8,16.18,(3.2,5.65,;1.98,4.61,;.72,5.62,;1.96,6.04,;1.99,3.08,;.68,2.3,;.68,.76,;-.63,-.02,;-.62,-1.56,;-1.96,-2.33,;-3.29,-1.55,;-4.61,-2.33,;-4.61,-3.87,;-3.29,-4.63,;-2.75,-3.65,;-4.08,-2.88,;-1.96,-3.87,;-.62,-4.64,;.7,-3.87,;2.03,-4.63,;2.04,-6.18,;.7,-6.95,;-.63,-6.18,;2.03,,;3.34,.79,;3.34,2.33,;4.7,.02,;5.91,-.66,;4.95,-1.56,;6.19,.6,)|
Show InChI InChI=1S/C22H21F6NO/c23-21(24,25)17-10-14(11-18(12-17)22(26,27)28)13-30-20-16-6-8-29(9-7-16)19(20)15-4-2-1-3-5-15/h1-5,10-12,16,19-20H,6-9,13H2/t19-,20-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory concentration expressed as displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in ...


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191978
PNG
(CHEMBL3915941)
Show SMILES Cc1ncc(cc1NC(=O)c1cnn2cc(ccc12)-c1cnn(C)c1)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H32N8O2/c1-18-23(12-20(13-29-18)25(36)28-9-11-34-10-5-8-27(34,2)3)32-26(37)22-15-31-35-17-19(6-7-24(22)35)21-14-30-33(4)16-21/h6-7,12-17H,5,8-11H2,1-4H3,(H,28,36)(H,32,37)
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099506
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ncc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29Cl2N3O2/c1-33-25-19-32-26(31)17-24(25)23(28(33)21-7-9-22(30)10-8-21)11-12-27(35)34-15-13-29(36,14-16-34)18-20-5-3-2-4-6-20/h2-10,17,19,36H,11-16,18H2,1H3
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n/an/a 0.220n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099528
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-bromo-2...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Br)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H30BrClN2O2/c1-33-27-13-9-23(31)19-26(27)25(29(33)22-7-10-24(32)11-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,36H,12,14-18,20H2,1H3
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n/an/a 0.220n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099510
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[2-(4-chlo...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(C=C)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C32H33ClN2O2/c1-3-23-9-15-29-28(21-23)27(31(34(29)2)25-10-12-26(33)13-11-25)14-16-30(36)35-19-17-32(37,18-20-35)22-24-7-5-4-6-8-24/h3-13,15,21,37H,1,14,16-20,22H2,2H3
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n/an/a 0.270n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114944
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES OCC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.64,;9.45,1.31,;10.23,-.03,;8.9,-.8,;7.57,-.03,;7.56,1.51,;6.24,-.82,;7.57,-1.59,;7.57,-3.13,;6.21,-3.88,;4.88,-3.13,;4.9,-1.56,;6.21,-5.42,;4.9,-6.21,;4.9,-7.75,;6.21,-8.5,;7.54,-7.75,;7.54,-6.21,;6.21,-10.04,;4.88,-10.8,;4.88,-12.34,;6.21,-13.11,;6.21,-14.65,;7.56,-12.34,;7.54,-10.8,;4.9,-.05,;4.9,1.52,;3.55,2.29,;2.2,1.51,;2.22,-.05,;3.57,-.82,;11.56,-.8,;12.89,-.03,;14.22,-.79,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.02,;15.94,-1.52,;16.88,-.79,;15.55,1.52,)|
Show InChI InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)31(45)42-30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29-,30?,32-
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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191974
PNG
(CHEMBL3913766)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cnn(C)c2)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-11-13-39(14-12-37)27-6-4-3-5-23(27)17-34-30(41)22-7-8-25(32)26(15-22)36-31(42)28-19-33-29-16-21(9-10-40(28)29)24-18-35-38(2)20-24/h3-10,15-16,18-20H,11-14,17H2,1-2H3,(H,34,41)(H,36,42)
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n/an/a 0.320n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114933
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(6.21,-12.46,;6.21,-10.92,;4.86,-10.15,;4.86,-8.61,;6.21,-7.85,;7.54,-8.61,;7.54,-10.15,;6.21,-6.31,;7.54,-5.55,;7.54,-4.01,;6.21,-3.23,;4.88,-4.01,;4.88,-5.55,;6.21,-1.69,;4.88,-.93,;4.88,.62,;6.21,1.38,;7.54,.61,;7.54,-.93,;7.54,2.16,;7.54,3.7,;8.87,1.39,;10.2,2.16,;11.53,1.39,;12.86,2.16,;14.19,1.4,;14.22,-.15,;12.86,-.92,;11.53,-.15,;12.86,-2.46,;11.53,-3.23,;14.19,-3.23,;11.37,-2.05,;15.52,2.17,;15.52,3.71,;15.94,.68,;16.88,1.4,;4.88,2.15,;3.55,1.38,;2.2,2.15,;2.2,3.7,;3.53,4.48,;4.88,3.71,)|
Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(43)41-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2,(H,41,43)
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n/an/a 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114937
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)|
Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-
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n/an/a 0.350n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114939
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES OCC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.65,;9.45,1.3,;10.23,-.03,;8.9,-.8,;8.89,-2.34,;7.57,-.03,;6.24,-.8,;7.57,-1.59,;7.57,-3.11,;6.21,-3.88,;4.88,-3.11,;4.9,-1.57,;6.21,-5.42,;4.9,-6.19,;4.9,-7.73,;6.21,-8.5,;7.54,-7.73,;7.54,-6.19,;6.21,-10.04,;4.88,-10.81,;4.88,-12.35,;6.21,-13.12,;6.21,-14.66,;7.56,-12.33,;7.54,-10.81,;4.9,-.03,;4.9,1.51,;3.55,2.28,;2.2,1.51,;2.22,-.05,;3.57,-.8,;11.56,-.8,;12.89,-.03,;14.22,-.8,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.03,;15.94,-1.5,;16.88,-.78,;15.55,1.51,)|
Show InChI InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29-,30?,32-
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n/an/a 0.440n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114949
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES CC(C)(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(9.45,2.17,;10.23,.83,;11.32,1.93,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;4.9,2.38,;3.55,3.15,;2.2,2.37,;2.22,.82,;3.57,.05,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)|
Show InChI InChI=1S/C35H37F7N2O/c1-32(2,26-20-27(34(37,38)39)22-28(21-26)35(40,41)42)31(45)43-33(25-6-4-3-5-7-25)16-12-30(13-17-33)44-18-14-24(15-19-44)23-8-10-29(36)11-9-23/h3-11,20-22,24,30H,12-19H2,1-2H3,(H,43,45)/t30-,33-
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n/an/a 0.490n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191975
PNG
(CHEMBL3975580)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCC1CCC(C)(C)O1
Show InChI InChI=1/C26H27FN6O3/c1-26(2)9-6-18(36-26)14-29-24(34)17-4-5-19(27)20(12-17)31-25(35)22-15-28-23-13-16(8-11-33(22)23)21-7-10-30-32(21)3/h4-5,7-8,10-13,15,18H,6,9,14H2,1-3H3,(H,29,34)(H,31,35)
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n/an/a 0.530n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099512
PNG
(3-[2-(4-Chloro-phenyl)-5-methyl-1H-indol-3-yl]-1-[...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2ccc(C)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H30ClN3O2/c1-20-7-13-25-24(19-20)23(29(31-25)21-8-10-22(30)11-9-21)12-14-28(34)33-17-15-32(16-18-33)26-5-3-4-6-27(26)35-2/h3-11,13,19,31H,12,14-18H2,1-2H3
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n/an/a 0.600n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114940
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES CC(C)(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(9.45,2.17,;10.23,.83,;11.32,1.93,;8.9,.06,;7.57,.83,;7.56,2.37,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;4.9,2.38,;3.55,3.15,;2.2,2.37,;2.22,.82,;3.57,.05,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)|
Show InChI InChI=1S/C35H37F7N2O/c1-32(2,26-20-27(34(37,38)39)22-28(21-26)35(40,41)42)43-31(45)33(25-6-4-3-5-7-25)16-12-30(13-17-33)44-18-14-24(15-19-44)23-8-10-29(36)11-9-23/h3-11,20-22,24,30H,12-19H2,1-2H3,(H,43,45)/t30-,33-
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n/an/a 0.620n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114942
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)|
Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-
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n/an/a 0.630n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114938
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)
Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(NC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;6.49,-7.31,;6.49,-8.87,;9.17,-5.77,;10.5,-6.54,;10.48,-8.08,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)|
Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)41-30(43)20-22-18-26(32(35,36)37)21-27(19-22)33(38,39)40/h1-9,18-19,21,24,29H,10-17,20H2,(H,41,43)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114934
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-2-{4-[4-(4-fluo...)
Show SMILES OCC(OC[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(10.2,2.56,;9.43,1.23,;10.22,-.1,;8.89,-.87,;7.56,-.1,;6.23,-.89,;7.56,-1.66,;7.56,-3.2,;6.21,-3.95,;4.88,-3.2,;4.88,-1.64,;6.21,-5.49,;7.54,-6.28,;7.54,-7.82,;6.21,-8.57,;4.88,-7.82,;4.88,-6.28,;6.21,-10.11,;7.54,-10.88,;7.54,-12.42,;6.21,-13.19,;6.21,-14.73,;4.88,-12.42,;4.88,-10.88,;4.88,-.12,;3.55,-.89,;2.22,-.12,;2.2,1.44,;3.55,2.21,;4.88,1.44,;11.55,-.87,;12.88,-.1,;14.21,-.87,;14.22,-2.41,;12.88,-3.18,;11.55,-2.41,;12.86,-4.72,;11.53,-5.49,;14.21,-5.49,;11.39,-4.32,;15.54,-.1,;15.54,1.44,;15.94,-1.59,;16.88,-.87,)|
Show InChI InChI=1S/C34H36F7NO2/c35-29-8-6-23(7-9-29)24-12-16-42(17-13-24)30-10-14-32(15-11-30,26-4-2-1-3-5-26)22-44-31(21-43)25-18-27(33(36,37)38)20-28(19-25)34(39,40)41/h1-9,18-20,24,30-31,43H,10-17,21-22H2/t30-,31?,32+
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n/an/a 0.75n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191946
PNG
(CHEMBL3950278)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2cccnc2)c1
Show InChI InChI=1S/C32H30FN7O2/c1-38-13-15-39(16-14-38)28-7-3-2-5-25(28)20-36-31(41)23-8-9-26(33)27(17-23)37-32(42)29-21-35-30-18-22(10-12-40(29)30)24-6-4-11-34-19-24/h2-12,17-19,21H,13-16,20H2,1H3,(H,36,41)(H,37,42)
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n/an/a 0.75n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114937
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)|
Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-
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n/an/a 0.770n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099519
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[6-chloro-...)
Show SMILES OC1(Cc2ccccc2)CCN(CC1)C(=O)CCc1c(nc2ccc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27Cl2N3O2/c29-22-8-6-21(7-9-22)27-24(33-19-23(30)10-12-25(33)31-27)11-13-26(34)32-16-14-28(35,15-17-32)18-20-4-2-1-3-5-20/h1-10,12,19,35H,11,13-18H2
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n/an/a 0.780n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099507
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[2-(4-chlo...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(ccc12)-c1ccco1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C34H33ClN2O3/c1-36-30-15-11-26(31-8-5-21-40-31)22-29(30)28(33(36)25-9-12-27(35)13-10-25)14-16-32(38)37-19-17-34(39,18-20-37)23-24-6-3-2-4-7-24/h2-13,15,21-22,39H,14,16-20,23H2,1H3
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n/an/a 0.790n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099524
PNG
(3-[5-Chloro-2-(4-chloro-phenyl)-1H-indol-3-yl]-1-[...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27Cl2N3O2/c1-35-26-5-3-2-4-25(26)32-14-16-33(17-15-32)27(34)13-11-22-23-18-21(30)10-12-24(23)31-28(22)19-6-8-20(29)9-7-19/h2-10,12,18,31H,11,13-17H2,1H3
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n/an/a 0.890n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50034271
PNG
(4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phen...)
Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2
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n/an/a 0.950n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191980
PNG
(CHEMBL3985689)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1cnc(C)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H33N9O2/c1-21-26(36-31(42)25-19-35-40-20-23(8-9-29(25)40)27-10-11-34-38(27)3)16-24(18-32-21)30(41)33-17-22-6-4-5-7-28(22)39-14-12-37(2)13-15-39/h4-11,16,18-20H,12-15,17H2,1-3H3,(H,33,41)(H,36,42)
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n/an/a 0.960n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099509
PNG
(3-[2-(4-Bromo-phenyl)-5-methyl-1H-indol-3-yl]-1-[4...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2ccc(C)cc12)-c1ccc(Br)cc1
Show InChI InChI=1S/C29H30BrN3O2/c1-20-7-13-25-24(19-20)23(29(31-25)21-8-10-22(30)11-9-21)12-14-28(34)33-17-15-32(16-18-33)26-5-3-4-6-27(26)35-2/h3-11,13,19,31H,12,14-18H2,1-2H3
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The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192005
PNG
(CHEMBL3947262)
Show SMILES CN1CCN(CC1)c1ccccc1CNC(=O)c1ccc(F)c(NC(=O)c2cnn3cc(ccc23)-c2ccnn2C)c1
Show InChI InChI=1S/C31H31FN8O2/c1-37-13-15-39(16-14-37)28-6-4-3-5-22(28)18-33-30(41)21-7-9-25(32)26(17-21)36-31(42)24-19-35-40-20-23(8-10-29(24)40)27-11-12-34-38(27)2/h3-12,17,19-20H,13-16,18H2,1-2H3,(H,33,41)(H,36,42)
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n/an/a 1.20n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50191972
PNG
(CHEMBL3895824)
Show SMILES C[C@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1 |r|
Show InChI InChI=1/C28H32FN7O2/c1-18-5-4-6-19(2)35(18)14-12-30-27(37)21-7-8-22(29)23(15-21)33-28(38)25-17-31-26-16-20(10-13-36(25)26)24-9-11-32-34(24)3/h7-11,13,15-19H,4-6,12,14H2,1-3H3,(H,30,37)(H,33,38)/t18-,19+
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192006
PNG
(CHEMBL3955987)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)9-4-12-34(27)14-11-29-25(36)19-5-6-20(28)21(15-19)32-26(37)23-17-30-24-16-18(8-13-35(23)24)22-7-10-31-33(22)3/h5-8,10,13,15-17H,4,9,11-12,14H2,1-3H3,(H,29,36)(H,32,37)
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Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114937
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)|
Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32-
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Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50192007
PNG
(CHEMBL3902237)
Show SMILES CCN(CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3cc(ccn23)-c2ccnn2C)c1)C(C)(C)C
Show InChI InChI=1S/C27H32FN7O2/c1-6-34(27(2,3)4)14-12-29-25(36)19-7-8-20(28)21(15-19)32-26(37)23-17-30-24-16-18(10-13-35(23)24)22-9-11-31-33(22)5/h7-11,13,15-17H,6,12,14H2,1-5H3,(H,29,36)(H,32,37)
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n/an/a 1.60n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha kinase domain (unknown origin) assessed as reduction in probe peptide substrate phosphorylation by capillary electrophoresis


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099513
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[2-(4-chlo...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(ccc12)-c1ccccn1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C35H34ClN3O2/c1-38-32-16-12-27(31-9-5-6-20-37-31)23-30(32)29(34(38)26-10-13-28(36)14-11-26)15-17-33(40)39-21-18-35(41,19-22-39)24-25-7-3-2-4-8-25/h2-14,16,20,23,41H,15,17-19,21-22,24H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor (PDGFr)


(Rattus norvegicus)
BDBM50191973
PNG
(CHEMBL3940697)
Show SMILES Cn1cc(cn1)-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCCN1CCCC1(C)C
Show InChI InChI=1S/C27H30FN7O2/c1-27(2)8-4-10-34(27)12-9-29-25(36)19-5-6-21(28)22(13-19)32-26(37)23-16-30-24-14-18(7-11-35(23)24)20-15-31-33(3)17-20/h5-7,11,13-17H,4,8-10,12H2,1-3H3,(H,29,36)(H,32,37)
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n/an/a 1.70n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114941
PNG
((3,5-Bis-trifluoromethyl-benzyl)-{4-[4-(4-fluoro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CNCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;9.15,-18.08,;9.15,-16.55,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;9.17,-5.77,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-7.31,;6.49,-8.87,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)|
Show InChI InChI=1S/C33H35F7N2/c34-29-8-6-24(7-9-29)25-12-16-42(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-41-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30,41H,10-17,21-22H2
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n/an/a 1.70n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099521
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[2-(4-chlo...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(ccc12)-n1cccc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C34H34ClN3O2/c1-36-31-15-13-28(37-19-5-6-20-37)23-30(31)29(33(36)26-9-11-27(35)12-10-26)14-16-32(39)38-21-17-34(40,18-22-38)24-25-7-3-2-4-8-25/h2-13,15,19-20,23,40H,14,16-18,21-22,24H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50114946
PNG
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)
Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;9.17,-5.77,;9.15,-4.23,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,;6.49,-5.79,;6.49,-4.23,;5.16,-3.46,;3.81,-4.23,;3.83,-5.79,;5.16,-6.56,)|
Show InChI InChI=1S/C33H32F7NO2/c34-28-8-6-23(7-9-28)24-12-16-41(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(42)43-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2
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n/an/a 2.5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1


Bioorg Med Chem Lett 12: 1755-8 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6CKH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50099522
PNG
(1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-...)
Show SMILES Cn1c(c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2nc(Cl)ccc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29Cl2N3O2/c1-33-24-12-13-25(31)32-27(24)23(28(33)21-7-9-22(30)10-8-21)11-14-26(35)34-17-15-29(36,16-18-34)19-20-5-3-2-4-6-20/h2-10,12-13,36H,11,14-19H2,1H3
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n/an/a 2.60n/an/an/an/an/an/a



The Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 11: 1233-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FDF
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor (PDGFr)


(Rattus norvegicus)
BDBM50191975
PNG
(CHEMBL3975580)
Show SMILES Cn1nccc1-c1ccn2c(cnc2c1)C(=O)Nc1cc(ccc1F)C(=O)NCC1CCC(C)(C)O1
Show InChI InChI=1/C26H27FN6O3/c1-26(2)9-6-18(36-26)14-29-24(34)17-4-5-19(27)20(12-17)31-25(35)22-15-28-23-13-16(8-11-33(22)23)21-7-10-30-32(21)3/h4-5,7-8,10-13,15,18H,6,9,14H2,1-3H3,(H,29,34)(H,31,35)
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes of Biomedical Research (NIBR)

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta driven proliferation of rat A10 cells after 68 hrs in presence of rat recombinant PDGF-BB by cell titer-glo luminescence ass...


J Med Chem 59: 7901-14 (2016)


BindingDB Entry DOI: 10.7270/Q25X2BW1
More data for this
Ligand-Target Pair
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