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Compile Data Set for Download or QSAR

Found 21 hits of ec50 data for polymerid = 188,3688,50000084   
Target
(Institution)
LigandTarget
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/an/an/a 2n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human Her2 in SKBR3 cells


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/an/an/a 2n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human Her2 in BT474 cells


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446394
PNG
(CHEMBL3109646 | US9181261, 1)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4OS/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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US Patent
n/an/an/an/a 6.5n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446394
PNG
(CHEMBL3109646 | US9181261, 1)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4OS/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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n/an/an/an/a 6.5n/an/an/an/a


TBA

Assay Description
Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs


Citation and Details
More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446392
PNG
(CHEMBL3109645 | US9181261, 2)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O2/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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n/an/an/an/a 11n/an/an/an/a


TBA

Assay Description
Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs


Citation and Details
More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446392
PNG
(CHEMBL3109645 | US9181261, 2)
Show SMILES CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N4O2/c1-12(2)26(11-13-10-24-17-16(13)4-3-9-23-17)18(27)25-14-5-7-15(8-6-14)28-19(20,21)22/h3-10,12H,11H2,1-2H3,(H,23,24)(H,25,27)
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US Patent
n/an/an/an/a 11.3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191135
PNG
(US9181261, 5)
Show SMILES CC1(C)CCN(C(=O)N1Cc1c[nH]c2ncccc12)c1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C21H21F3N4OS/c1-20(2)9-11-27(15-5-7-16(8-6-15)30-21(22,23)24)19(29)28(20)13-14-12-26-18-17(14)4-3-10-25-18/h3-8,10,12H,9,11,13H2,1-2H3,(H,25,26)
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n/an/an/an/a 19.7n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191136
PNG
(US9181261, 6)
Show SMILES CC(C)N(Cc1n[nH]c2ncccc12)C(=O)Nc1ccc(SC(F)(F)F)cc1
Show InChI InChI=1S/C18H18F3N5OS/c1-11(2)26(10-15-14-4-3-9-22-16(14)25-24-15)17(27)23-12-5-7-13(8-6-12)28-18(19,20)21/h3-9,11H,10H2,1-2H3,(H,23,27)(H,22,24,25)
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n/an/an/an/a 24.9n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191137
PNG
(US9181261, 10)
Show SMILES CC(C#C)N(Cc1cccc(c1)-c1nccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/C22H18F3N3O2S/c1-3-15(2)28(14-16-5-4-6-17(13-16)20-26-11-12-31-20)21(29)27-18-7-9-19(10-8-18)30-22(23,24)25/h1,4-13,15H,14H2,2H3,(H,27,29)
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n/an/an/an/a 48n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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PubMed
n/an/an/an/a 81n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human Her2 in A431 cells


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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n/an/an/an/a 84n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) by cell-based assay


J Med Chem 58: 147-69 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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n/an/an/an/a 84n/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin)


Eur J Med Chem 95: 35-40 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191138
PNG
(US9181261, 15)
Show SMILES CC(C)N(Cc1cccc(c1)-c1nccs1)C(=O)Nc1cnc(nc1)C(C)(C)C
Show InChI InChI=1S/C22H27N5OS/c1-15(2)27(14-16-7-6-8-17(11-16)19-23-9-10-29-19)21(28)26-18-12-24-20(25-13-18)22(3,4)5/h6-13,15H,14H2,1-5H3,(H,26,28)
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US Patent
n/an/an/an/a 102n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50022677
PNG
(CHEMBL3298270 | US9181261, 17)
Show SMILES CC(C)N(Cc1cccc(c1)-c1nccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C21H20F3N3O2S/c1-14(2)27(13-15-4-3-5-16(12-15)19-25-10-11-30-19)20(28)26-17-6-8-18(9-7-17)29-21(22,23)24/h3-12,14H,13H2,1-2H3,(H,26,28)
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US Patent
n/an/an/an/a 119n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191139
PNG
(US9181261, 20)
Show SMILES CC(C)N(Cc1n[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H18F3N5O2/c1-11(2)26(10-15-14-4-3-9-22-16(14)25-24-15)17(27)23-12-5-7-13(8-6-12)28-18(19,20)21/h3-9,11H,10H2,1-2H3,(H,23,27)(H,22,24,25)
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US Patent
n/an/an/an/a 141n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (human))
BDBM50161957
PNG
(4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(p...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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n/an/an/an/a 690n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of human Her2 in SW620 cells


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446393
PNG
(CHEMBL3109644 | US9181261, 74)
Show SMILES CC1(C)CN(C(=O)N1Cc1cccc(c1)-c1nccs1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H20F3N3O2S/c1-21(2)14-27(17-6-8-18(9-7-17)30-22(23,24)25)20(29)28(21)13-15-4-3-5-16(12-15)19-26-10-11-31-19/h3-12H,13-14H2,1-2H3
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n/an/an/an/a 1.01E+3n/an/an/an/a


TBA

Assay Description
Inhibition of TrkA (unknown origin) using fluorescently labeled peptide substrate after 3 hrs


Citation and Details
More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50446393
PNG
(CHEMBL3109644 | US9181261, 74)
Show SMILES CC1(C)CN(C(=O)N1Cc1cccc(c1)-c1nccs1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C22H20F3N3O2S/c1-21(2)14-27(17-6-8-18(9-7-17)30-22(23,24)25)20(29)28(21)13-15-4-3-5-16(12-15)19-26-10-11-31-19/h3-12H,13-14H2,1-2H3
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n/an/an/an/a 1.01E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50242740
PNG
(CHEMBL459850 | N-(3-(7-Amino-1-methyl-2-oxo-1,2-di...)
Show SMILES CN1C(=O)N(Cc2cnc(N)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-10H,11H2,1-2H3,(H,28,32)(H2,26,27,29)
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n/an/an/an/a>2.00E+3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of NTRK1


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM191140
PNG
(US9181261, 152)
Show SMILES CC(C)N(Cc1cc(ccn1)-c1nccs1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H19F3N4O2S/c1-13(2)27(12-16-11-14(7-8-24-16)18-25-9-10-30-18)19(28)26-15-3-5-17(6-4-15)29-20(21,22)23/h3-11,13H,12H2,1-2H3,(H,26,28)
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n/an/an/an/a 8.08E+3n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
TrkA kinase activity was measured as the ability of the enzyme to phosphorylate a fluorescently labeled peptide substrate. Buffer salts, reagents, an...


US Patent US9181261 (2015)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50020712
PNG
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)
Show SMILES CN(C)CCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 8.60E+4n/an/an/an/a



Southmead Hospital

Curated by ChEMBL


Assay Description
Antagonist activity at full length glycosylated human TrkA expressed in HEKN3S cells cells assessed as reduction in NGF-induced ERK 42/44 phosphoryla...


J Med Chem 58: 767-77 (2015)

More data for this
Ligand-Target Pair