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3 similar compounds to monomer 50022669

Compile data set for download or QSAR
Wt: 445.8
BDBM50022668
Wt: 459.9
BDBM50022670
Wt: 494.5
BDBM50022672

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50022668,50022670,50022672   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by l...


J Med Chem 57: 5764-76 (2014)


Article DOI: 10.1021/jm500629e
BindingDB Entry DOI: 10.7270/Q2GH9KJR
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022670
PNG
(CHEMBL3297748)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncnc3ccc(NCc4cccc(Cl)c4)nc23)cc1
Show InChI InChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 662n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022670
PNG
(CHEMBL3297748)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncnc3ccc(NCc4cccc(Cl)c4)nc23)cc1
Show InChI InChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
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n/an/a 1.69E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic as...


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50022668
PNG
(CHEMBL3299149)
Show SMILES Cc1ccc(cc1Cl)-c1cc2c(NC(c3ccccc3)P(O)(O)=O)ncnc2s1
Show InChI InChI=1/C20H17ClN3O3PS/c1-12-7-8-14(9-16(12)21)17-10-15-18(22-11-23-20(15)29-17)24-19(28(25,26)27)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,22,23,24)(H2,25,26,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated ...


J Med Chem 60: 2119-2134 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01888
BindingDB Entry DOI: 10.7270/Q23F4RXR
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/an/a 27n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 132n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TrkB expressed in DHFR deficient CHO cells assessed as inhibition of human brain-derived neurotrophic factor-induced ...


Bioorg Med Chem Lett 27: 1233-1236 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.056
BindingDB Entry DOI: 10.7270/Q2TT4T51
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 142n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TrkC expressed in DHFR deficient CHO cells assessed as inhibition of human neurotrophin-3-induced calcium influx by F...


Bioorg Med Chem Lett 27: 1233-1236 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.056
BindingDB Entry DOI: 10.7270/Q2TT4T51
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 85n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TrkA expressed in DHFR deficient CHO cells assessed as inhibition of human beta-nerve growth factor-induced calcium i...


Bioorg Med Chem Lett 27: 1233-1236 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.056
BindingDB Entry DOI: 10.7270/Q2TT4T51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 119n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of juxtamembrane region containing recombinant human N-terminal His6-tagged/GST-tagged TrkA (473 to 796 residues) expressed in baculovirus...


Bioorg Med Chem Lett 27: 1233-1236 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.056
BindingDB Entry DOI: 10.7270/Q2TT4T51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
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n/an/a 287n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of juxtamembrane region deficient recombinant human N-terminal His6-tagged/GST-tagged TrkA (498 to 796 residues) expressed in baculovirus ...


Bioorg Med Chem Lett 27: 1233-1236 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.056
BindingDB Entry DOI: 10.7270/Q2TT4T51
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50022670
PNG
(CHEMBL3297748)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncnc3ccc(NCc4cccc(Cl)c4)nc23)cc1
Show InChI InChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
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n/an/an/a 63n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method


J Med Chem 57: 5800-16 (2014)


Article DOI: 10.1021/jm5006429
BindingDB Entry DOI: 10.7270/Q2BV7J69
More data for this
Ligand-Target Pair