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Compile Data Set for Download or QSAR

Found 242 hits with Last Name = 'grädler' and Initial = 'u'   
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
Cathepsin D


(Homo sapiens (Human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065485
PNG
(CHEMBL3402760)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
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n/an/a<1n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065458
PNG
(CHEMBL3402761)
Show SMILES O=c1ccc(nn1Cc1cccc(c1)-c1ncc(OCCN2CCOCC2)cn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N6O3/c29-17-21-3-1-5-23(15-21)26-7-8-27(35)34(32-26)20-22-4-2-6-24(16-22)28-30-18-25(19-31-28)37-14-11-33-9-12-36-13-10-33/h1-8,15-16,18-19H,9-14,20H2
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n/an/a 1n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065457
PNG
(EMD-1214063 | MSC-2156119 | MSC-2156119J | Tepotin...)
Show SMILES CN1CCC(COc2cnc(nc2)-c2cccc(Cn3nc(ccc3=O)-c3cccc(c3)C#N)c2)CC1
Show InChI InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
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n/an/a<1n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065490
PNG
(CHEMBL3402754)
Show SMILES Cc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
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n/an/a>1n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065489
PNG
(CHEMBL3402756)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065486
PNG
(CHEMBL3402759)
Show SMILES COc1cccc(c1)-c1ccc(=O)n(Cc2cccc(c2)-c2ncc(OCCCN(C)C)cn2)n1
Show InChI InChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3
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n/an/a 5.70n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065488
PNG
(CHEMBL3402757)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(F)c2)c1
Show InChI InChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a<7.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin E (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055925
PNG
(CHEMBL3321939 | US9884814, Compound 99)
Show SMILES COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
Show InChI InChI=1S/C28H36BrFN4O5/c1-37-23-12-18(9-10-21(23)30)16-32-27(36)22(11-17-7-5-4-6-8-17)33-28(31)34-26(35)14-19-13-24(38-2)25(39-3)15-20(19)29/h9-10,12-13,15,17,22H,4-8,11,14,16H2,1-3H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
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n/an/a 8.60n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065487
PNG
(CHEMBL3402758)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccnc2)c1
Show InChI InChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065493
PNG
(CHEMBL3402765)
Show SMILES Fc1cc(F)cc(c1)-c1ccc(=O)n(Cc2cccc(NC(=O)OCCCN3CCOCC3)c2)n1
Show InChI InChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33)
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n/an/a 11n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065457
PNG
(EMD-1214063 | MSC-2156119 | MSC-2156119J | Tepotin...)
Show SMILES CN1CCC(COc2cnc(nc2)-c2cccc(Cn3nc(ccc3=O)-c3cccc(c3)C#N)c2)CC1
Show InChI InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178285
PNG
(CHEMBL3813865)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
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n/an/a 13n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065489
PNG
(CHEMBL3402756)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C26H25F2N5O2/c1-32(2)9-4-10-35-23-15-29-26(30-16-23)19-6-3-5-18(11-19)17-33-25(34)8-7-24(31-33)20-12-21(27)14-22(28)13-20/h3,5-8,11-16H,4,9-10,17H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065485
PNG
(CHEMBL3402760)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(c2)C#N)c1
Show InChI InChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065492
PNG
(CHEMBL3402742)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29)
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n/an/a 23n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055892
PNG
(CHEMBL3321931 | US9884814, Compound 44)
Show SMILES COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
Show InChI InChI=1S/C25H33FN4O5/c1-15(2)10-19(24(32)28-14-17-6-8-18(26)21(12-17)34-4)29-25(27)30-23(31)13-16-7-9-20(33-3)22(11-16)35-5/h6-9,11-12,15,19H,10,13-14H2,1-5H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065487
PNG
(CHEMBL3402758)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccnc2)c1
Show InChI InChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 28n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065458
PNG
(CHEMBL3402761)
Show SMILES O=c1ccc(nn1Cc1cccc(c1)-c1ncc(OCCN2CCOCC2)cn1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H26N6O3/c29-17-21-3-1-5-23(15-21)26-7-8-27(35)34(32-26)20-22-4-2-6-24(16-22)28-30-18-25(19-31-28)37-14-11-33-9-12-36-13-10-33/h1-8,15-16,18-19H,9-14,20H2
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n/an/a 34n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17053
PNG
(BX-320 | N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcar...)
Show SMILES CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
Show InChI InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
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n/an/a 39n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDK1 assessed as PtdIns-3,4-P2-mediated AKT2 activation using biotin-ARRRDGGGAQPFRPRAATF as substrate after 2 hrs by ...


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065490
PNG
(CHEMBL3402754)
Show SMILES Cc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H16F2N4O/c1-14-11-25-22(26-12-14)16-4-2-3-15(7-16)13-28-21(29)6-5-20(27-28)17-8-18(23)10-19(24)9-17/h2-12H,13H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065491
PNG
(CHEMBL3402743)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C23H24F2N4O3/c1-28(2)9-4-10-32-23(31)26-20-6-3-5-16(11-20)15-29-22(30)8-7-21(27-29)17-12-18(24)14-19(25)13-17/h3,5-8,11-14H,4,9-10,15H2,1-2H3,(H,26,31)
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n/an/a 42n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055931
PNG
(CHEMBL3321933 | US9884814, Compound 272)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(cc2)-c2nnn[nH]2)cc1OC
Show InChI InChI=1S/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055908
PNG
(CHEMBL3321925 | US9884814, Compound 141)
Show SMILES COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178291
PNG
(CHEMBL3814140)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C21H24N8/c1-2-15-8-19(28-21(22)27-15)18-11-25-20-17(18)7-13(9-24-20)14-10-26-29(12-14)16-3-5-23-6-4-16/h7-12,16,23H,2-6H2,1H3,(H,24,25)(H2,22,27,28)
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n/an/a 58n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50065456
PNG
(CHEMBL3402741)
Show SMILES CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
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n/an/a 63n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of PDE4 (unknown origin)


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055934
PNG
(CHEMBL3321927 | US9884814, Compound 51)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H36N4O6/c1-16(2)11-19(25(32)28-15-18-8-10-21(34-4)23(13-18)36-6)29-26(27)30-24(31)14-17-7-9-20(33-3)22(12-17)35-5/h7-10,12-13,16,19H,11,14-15H2,1-6H3,(H,28,32)(H3,27,29,30,31)/t19-/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065492
PNG
(CHEMBL3402742)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29)
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n/an/a 78n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055930
PNG
(CHEMBL3321934 | US9884814, Compound 276)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(-c3nnn[nH]3)c(F)c2)cc1OC
Show InChI InChI=1S/C28H35FN8O4/c1-40-23-11-9-18(14-24(23)41-2)15-25(38)33-28(30)32-22(13-17-6-4-3-5-7-17)27(39)31-16-19-8-10-20(21(29)12-19)26-34-36-37-35-26/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178290
PNG
(CHEMBL3814770)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(CCN(C)C)c1
Show InChI InChI=1S/C20H24N8/c1-4-15-8-18(26-20(21)25-15)17-11-23-19-16(17)7-13(9-22-19)14-10-24-28(12-14)6-5-27(2)3/h7-12H,4-6H2,1-3H3,(H,22,23)(H2,21,25,26)
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n/an/a 82n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178293
PNG
(CHEMBL3815046)
Show SMILES CCCCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C23H28N8/c1-2-3-4-17-10-21(30-23(24)29-17)20-13-27-22-19(20)9-15(11-26-22)16-12-28-31(14-16)18-5-7-25-8-6-18/h9-14,18,25H,2-8H2,1H3,(H,26,27)(H2,24,29,30)
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n/an/a 84n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178287
PNG
(CHEMBL3814785)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C17H17N7/c1-3-12-5-15(23-17(18)22-12)14-8-20-16-13(14)4-10(6-19-16)11-7-21-24(2)9-11/h4-9H,3H2,1-2H3,(H,19,20)(H2,18,22,23)
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n/an/a 85n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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PubMed
n/an/a 85n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065495
PNG
(CHEMBL3402763)
Show SMILES CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C24H29ClN4O3S/c1-3-28(4-2)13-6-14-32-23(30)26-21-8-5-7-18(15-21)16-29-24(31)33-17-22(27-29)19-9-11-20(25)12-10-19/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,26,30)
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n/an/a 90n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065494
PNG
(CHEMBL3402764)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(Cn2nc(ccc2=O)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C23H25FN4O3/c1-27(2)13-4-14-31-23(30)25-20-6-3-5-17(15-20)16-28-22(29)12-11-21(26-28)18-7-9-19(24)10-8-18/h3,5-12,15H,4,13-14,16H2,1-2H3,(H,25,30)
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n/an/a 90n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055932
PNG
(CHEMBL3321932 | US9884814, Compound 212)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC
Show InChI InChI=1S/C28H36N8O4/c1-39-23-12-11-19(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-7-4-3-5-8-18)27(38)30-17-20-9-6-10-21(13-20)26-33-35-36-34-26/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1
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n/an/a 92n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055893
PNG
(CHEMBL3321929)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F
Show InChI InChI=1S/C28H37FN4O5/c1-36-23-11-10-20(13-21(23)29)17-31-27(35)22(14-18-7-5-4-6-8-18)32-28(30)33-26(34)16-19-9-12-24(37-2)25(15-19)38-3/h9-13,15,18,22H,4-8,14,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178292
PNG
(CHEMBL3813933)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1cnn(CC(C)C)c1
Show InChI InChI=1S/C20H23N7/c1-4-15-6-18(26-20(21)25-15)17-9-23-19-16(17)5-13(7-22-19)14-8-24-27(11-14)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,22,23)(H2,21,25,26)
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n/an/a 110n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055936
PNG
(CHEMBL3321926 | US9884814, Compound 25)
Show SMILES COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178284
PNG
(CHEMBL3814317)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1ccco1
Show InChI InChI=1S/C17H15N5O/c1-2-11-7-14(22-17(18)21-11)13-9-20-16-12(13)6-10(8-19-16)15-4-3-5-23-15/h3-9H,2H2,1H3,(H,19,20)(H2,18,21,22)
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n/an/a 120n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065488
PNG
(CHEMBL3402757)
Show SMILES CN(C)CCCOc1cnc(nc1)-c1cccc(Cn2nc(ccc2=O)-c2cccc(F)c2)c1
Show InChI InChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
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n/an/a 140n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055924
PNG
(CHEMBL3321940 | US9884814, Compound 270)
Show SMILES COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC
Show InChI InChI=1S/C28H35BrN8O4/c1-40-23-13-20(21(29)15-24(23)41-2)14-25(38)33-28(30)32-22(12-17-7-4-3-5-8-17)27(39)31-16-18-9-6-10-19(11-18)26-34-36-37-35-26/h6,9-11,13,15,17,22H,3-5,7-8,12,14,16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065491
PNG
(CHEMBL3402743)
Show SMILES CN(C)CCCOC(=O)Nc1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C23H24F2N4O3/c1-28(2)9-4-10-32-23(31)26-20-6-3-5-16(11-20)15-29-22(30)8-7-21(27-29)17-12-18(24)14-19(25)13-17/h3,5-8,11-14H,4,9-10,15H2,1-2H3,(H,26,31)
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n/an/a 150n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055933
PNG
(CHEMBL3321930)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(F)c(F)c2)cc1OC
Show InChI InChI=1S/C27H34F2N4O4/c1-36-23-11-9-18(14-24(23)37-2)15-25(34)33-27(30)32-22(13-17-6-4-3-5-7-17)26(35)31-16-19-8-10-20(28)21(29)12-19/h8-12,14,17,22H,3-7,13,15-16H2,1-2H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50055907
PNG
(CHEMBL3321928 | US9884814, Compound 60)
Show SMILES COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
Show InChI InChI=1S/C28H37FN4O5/c1-36-23-12-10-19(14-25(23)38-3)16-26(34)33-28(30)32-22(13-18-7-5-4-6-8-18)27(35)31-17-20-9-11-21(29)24(15-20)37-2/h9-12,14-15,18,22H,4-8,13,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50178283
PNG
(CHEMBL3814154)
Show SMILES CCc1cc(nc(N)n1)-c1c[nH]c2ncc(cc12)-c1ccc(N)nc1
Show InChI InChI=1S/C18H17N7/c1-2-12-6-15(25-18(20)24-12)14-9-23-17-13(14)5-11(8-22-17)10-3-4-16(19)21-7-10/h3-9H,2H2,1H3,(H2,19,21)(H,22,23)(H2,20,24,25)
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n/an/a 170n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method


Bioorg Med Chem Lett 26: 3073-80 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.005
BindingDB Entry DOI: 10.7270/Q2M61N5R
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065486
PNG
(CHEMBL3402759)
Show SMILES COc1cccc(c1)-c1ccc(=O)n(Cc2cccc(c2)-c2ncc(OCCCN(C)C)cn2)n1
Show InChI InChI=1S/C27H29N5O3/c1-31(2)13-6-14-35-24-17-28-27(29-18-24)22-9-4-7-20(15-22)19-32-26(33)12-11-25(30-32)21-8-5-10-23(16-21)34-3/h4-5,7-12,15-18H,6,13-14,19H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of c-Met kinase in human A549 cells assessed as inhibition of phosphorylation after 45 mins by electrochemiluminescence assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50065505
PNG
(CHEMBL3402745)
Show SMILES CCOC(=O)Nc1cccc(Cn2nc(ccc2=O)-c2cc(F)cc(F)c2)c1
Show InChI InChI=1S/C20H17F2N3O3/c1-2-28-20(27)23-17-5-3-4-13(8-17)12-25-19(26)7-6-18(24-25)14-9-15(21)11-16(22)10-14/h3-11H,2,12H2,1H3,(H,23,27)
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n/an/a 200n/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of GST-His6-tagged recombinant human c-Met kinase domain (956 to 1390) after 60 mins by anoff-chip mobility shift assay


Bioorg Med Chem Lett 25: 1597-602 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.002
BindingDB Entry DOI: 10.7270/Q2HX1FBT
More data for this
Ligand-Target Pair
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