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Compile Data Set for Download or QSAR

Found 333 hits with Last Name = 'kirchhoff' and Initial = 'pd'   
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
Menin


(Homo sapiens (Human))		BDBM50582737
PNG
(CHEMBL5076146)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN(C)C)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Toxopain-2


(Toxoplasma gondii)		BDBM50271690
PNG
(CHEMBL222649)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins ...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582744
PNG
(CHEMBL5085940)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582751
PNG
(CHEMBL5094183)
Show SMILES [H][C@]12CN([C@]([H])(CN1C(=O)C=C)C2)S(=O)(=O)c1ccc(cc1)N1CC(CN2CCC(CC2)[C@@](CN2CCC2)(c2cccc(F)c2)[C@@]2([H])CCC[C@@H]2NC(=O)OC)(C1)OC |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582746
PNG
(CHEMBL5081367)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)C2CN(C2)C(=O)\C=C\CN(C)C)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582738
PNG
(CHEMBL5071412)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCCC1)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582747
PNG
(CHEMBL5079678)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)C2CN(C2)C(=O)C=C)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582735
PNG
(CHEMBL5090509)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(C)CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582749
PNG
(CHEMBL5079839)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)[C@H]2CCCN(C2)C(=O)C=C)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271690
PNG
(CHEMBL222649)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)\C=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
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University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582734
PNG
(CHEMBL5088651)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(F)CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582740
PNG
(CHEMBL5088354)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCOCC1)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582739
PNG
(CHEMBL5082413)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC(C)(O)CC1)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582736
PNG
(CHEMBL5075855)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582743
PNG
(CHEMBL5086858)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(O)CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582750
PNG
(CHEMBL5083305)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)[C@@H]2CCCN(C2)C(=O)C=C)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582748
PNG
(CHEMBL5081374)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)C2CCN(CC2)C(=O)C=C)OC)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582741
PNG
(CHEMBL5087485)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582753
PNG
(CHEMBL5081163)
Show SMILES [H][C@]12CN([C@]([H])(CN1C(=O)CC)C2)S(=O)(=O)c1ccc(cc1)N1CC(CN2CCC(CC2)[C@@](CN2CCC2)(c2cccc(F)c2)[C@@]2([H])CCC[C@@H]2NC(=O)OC)(C1)OC |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50582752
PNG
(CHEMBL5085064)
Show SMILES [H][C@@]12CN([C@@]([H])(CN1C(=O)C=C)C2)S(=O)(=O)c1ccc(cc1)N1CC(CN2CCC(CC2)[C@@](CN2CCC2)(c2cccc(F)c2)[C@@]2([H])CCC[C@@H]2NC(=O)OC)(C1)OC |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582742
PNG
(CHEMBL5076001)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](C#N)(C1CCN(CC2CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)CC1)c1cccc(F)c1 |r|
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TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173310
PNG
(CHEMBL3808660 | US10023564, Example 1)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C26H22FN7O3/c1-14-22(25(36)32-17-6-8-21-16(10-17)12-30-34-21)23(33-26(37)31-14)15-5-7-20(27)19(11-15)24(35)29-13-18-4-2-3-9-28-18/h2-12,23H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 11n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173307
PNG
(CHEMBL3809796 | US10023564, Example 8)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1nccc2ccccc12)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Mycobacterium tuberculosis)		BDBM50355756
PNG
(CHEMBL1909658)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C |r,c:33,t:3,27,35|
Show InChI InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay

Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271681
PNG
(CHEMBL4129611)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(C)c1)C(=O)NCC#N |r|
Show InChI InChI=1S/C16H21N3O2/c1-11(2)9-14(16(21)18-8-7-17)19-15(20)13-6-4-5-12(3)10-13/h4-6,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Mycobacterium tuberculosis)		BDBM50355755
PNG
(CHEMBL1911296)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(SC)c3C |r,c:23,t:3,17,25|
Show InChI InChI=1S/C38H47NO11S/c1-17-12-11-13-18(2)37(46)39-24-16-25(41)27-28(32(24)44)35(51-10)22(6)34-29(27)36(45)38(8,50-34)48-15-14-26(47-9)19(3)33(49-23(7)40)21(5)31(43)20(4)30(17)42/h11-17,19-21,26,30-31,33,42-43H,1-10H3,(H,39,46)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,26-,30-,31+,33+,38-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay

Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173315
PNG
(CHEMBL3809100 | US10023564, Example 4)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1cccc(F)c1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C27H22F2N6O3/c1-14-23(26(37)33-19-6-8-22-17(10-19)13-31-35-22)24(34-27(38)32-14)16-5-7-21(29)20(11-16)25(36)30-12-15-3-2-4-18(28)9-15/h2-11,13,24H,12H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 21n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Mycobacterium tuberculosis)		BDBM50355751
PNG
(CHEMBL1911286)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(OS(=O)(=O)c1ccc(C)cc1)c3C |r,c:23,t:3,17,25|
Show InChI InChI=1S/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay

Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173305
PNG
(CHEMBL3810107 | US10023564, Example 3)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCCc1ccccn1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C27H24FN7O3/c1-15-23(26(37)33-19-6-8-22-17(12-19)14-31-35-22)24(34-27(38)32-15)16-5-7-21(28)20(13-16)25(36)30-11-9-18-4-2-3-10-29-18/h2-8,10,12-14,24H,9,11H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 23n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50582745
PNG
(CHEMBL5084863)
Show SMILES [H][C@@]1(CCC[C@@H]1NC(=O)OC)[C@@](CN1CCC1)(C1CCN(CC2(CN(C2)c2ccc(cc2)S(=O)(=O)C2CC2)C(=O)OC)CC1)c1cccc(F)c1 |r|
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n/an/a 42n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00789
BindingDB Entry DOI: 10.7270/Q2GX4GFD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271692
PNG
(CHEMBL4126611)
Show SMILES Oc1cccc(C[C@H](NC(=O)c2cccc(c2)C(F)(F)F)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C19H16F3N3O3/c20-19(21,22)14-5-2-4-13(11-14)17(27)25-16(18(28)24-8-7-23)10-12-3-1-6-15(26)9-12/h1-6,9,11,16,26H,8,10H2,(H,24,28)(H,25,27)/t16-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM31993
PNG
(Dipeptidyl nitrile inhibitor, 26)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C21H27N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-8,11,13,16H,10,12H2,1-5H3,(H,23,27)(H,24,28)/t16-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271697
PNG
(CHEMBL4128244)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)NCC#N |r|
Show InChI InChI=1S/C15H18FN3O2/c1-10(2)8-13(15(21)18-7-6-17)19-14(20)11-4-3-5-12(16)9-11/h3-5,9-10,13H,7-8H2,1-2H3,(H,18,21)(H,19,20)/t13-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173311
PNG
(CHEMBL3810073 | US10023564, Example 6)
Show SMILES COc1ccc(CNC(=O)c2cc(ccc2F)C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)cc1 |c:24|
Show InChI InChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-6-10-23-18(11-19)14-31-35-23)25(34-28(38)32-15)17-5-9-22(29)21(12-17)26(36)30-13-16-3-7-20(39-2)8-4-16/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 50n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173325
PNG
(CHEMBL3809965 | US10023564, Example 5)
Show SMILES COc1ccccc1CNC(=O)c1cc(ccc1F)C1NC(=O)NC(C)=C1C(=O)Nc1ccc2[nH]ncc2c1 |c:27|
Show InChI InChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-8-10-22-18(11-19)14-31-35-22)25(34-28(38)32-15)16-7-9-21(29)20(12-16)26(36)30-13-17-5-3-4-6-23(17)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 57n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173314
PNG
(CHEMBL3808840 | US10023564, Example 16)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1ccccc1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C27H23FN6O3/c1-15-23(26(36)32-19-8-10-22-18(11-19)14-30-34-22)24(33-27(37)31-15)17-7-9-21(28)20(12-17)25(35)29-13-16-5-3-2-4-6-16/h2-12,14,24H,13H2,1H3,(H,29,35)(H,30,34)(H,32,36)(H2,31,33,37)
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n/an/a 69n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271696
PNG
(CHEMBL4125776)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(c1)C(C)(C)C)C(=O)NCC#N |r|
Show InChI InChI=1S/C19H27N3O2/c1-13(2)11-16(18(24)21-10-9-20)22-17(23)14-7-6-8-15(12-14)19(3,4)5/h6-8,12-13,16H,10-11H2,1-5H3,(H,21,24)(H,22,23)/t16-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271685
PNG
(CHEMBL4128887)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C18H21F4N3O/c1-11(2)9-14(16(26)25-17(10-23)7-8-17)24-15(18(20,21)22)12-3-5-13(19)6-4-12/h3-6,11,14-15,24H,7-9H2,1-2H3,(H,25,26)/t14-,15-/m0/s1
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n/an/a 84n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173306
PNG
(CHEMBL3808565 | US10023564, Example 7)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCCc1ccncc1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C27H24FN7O3/c1-15-23(26(37)33-19-3-5-22-18(12-19)14-31-35-22)24(34-27(38)32-15)17-2-4-21(28)20(13-17)25(36)30-11-8-16-6-9-29-10-7-16/h2-7,9-10,12-14,24H,8,11H2,1H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 84n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271694
PNG
(CHEMBL4127007)
Show SMILES COc1cccc(C[C@H](NC(=O)c2cccc(c2)C(F)(F)F)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C20H18F3N3O3/c1-29-16-7-2-4-13(10-16)11-17(19(28)25-9-8-24)26-18(27)14-5-3-6-15(12-14)20(21,22)23/h2-7,10,12,17H,9,11H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271693
PNG
(CHEMBL4126455)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCC#N |r|
Show InChI InChI=1S/C22H25N3O3/c1-22(2,3)17-8-5-7-16(14-17)20(27)25-19(21(28)24-11-10-23)13-15-6-4-9-18(26)12-15/h4-9,12,14,19,26H,11,13H2,1-3H3,(H,24,28)(H,25,27)/t19-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271714
PNG
(CHEMBL4126546)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NCC#N |r|
Show InChI InChI=1S/C16H19F4N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173312
PNG
(CHEMBL3810312 | US10023564, Example 18)
Show SMILES COc1cccc(CNC(=O)c2cc(ccc2F)C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)c1 |c:25|
Show InChI InChI=1S/C28H25FN6O4/c1-15-24(27(37)33-19-7-9-23-18(11-19)14-31-35-23)25(34-28(38)32-15)17-6-8-22(29)21(12-17)26(36)30-13-16-4-3-5-20(10-16)39-2/h3-12,14,25H,13H2,1-2H3,(H,30,36)(H,31,35)(H,33,37)(H2,32,34,38)
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n/an/a 97n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rhodopsin kinase GRK1


(Homo sapiens (Human))		BDBM50173307
PNG
(CHEMBL3809796 | US10023564, Example 8)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1nccc2ccccc12)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)
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n/an/a 100n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173320
PNG
(GSK-180736A | GSK180736A | US10023564, Compound GS...)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)cc1)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C19H16FN5O2/c1-10-16(17(24-19(27)22-10)11-2-4-13(20)5-3-11)18(26)23-14-6-7-15-12(8-14)9-21-25-15/h2-9,17H,1H3,(H,21,25)(H,23,26)(H2,22,24,27)
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n/an/a 100n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19861
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-(phenylformamido)p...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N |r|
Show InChI InChI=1S/C15H19N3O2/c1-11(2)10-13(15(20)17-9-8-16)18-14(19)12-6-4-3-5-7-12/h3-7,11,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)/t13-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50173323
PNG
(CHEMBL3808621 | US10023564, Example 2)
Show SMILES CC1=C(C(NC(=O)N1)c1ccc(F)c(c1)C(=O)NCc1c(F)cccc1F)C(=O)Nc1ccc2[nH]ncc2c1 |t:1|
Show InChI InChI=1S/C27H21F3N6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)
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n/an/a 110n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay

J Med Chem 59: 3793-807 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02000
BindingDB Entry DOI: 10.7270/Q2JQ12X4
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50271689
PNG
(CHEMBL4130028)
Show SMILES Cc1cccc(C[C@H](NC(=O)c2cccc(c2)C(F)(F)F)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C20H18F3N3O2/c1-13-4-2-5-14(10-13)11-17(19(28)25-9-8-24)26-18(27)15-6-3-7-16(12-15)20(21,22)23/h2-7,10,12,17H,9,11H2,1H3,(H,25,28)(H,26,27)/t17-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectroph...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Toxopain-2


(Toxoplasma gondii)		BDBM50271714
PNG
(CHEMBL4126546)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NCC#N |r|
Show InChI InChI=1S/C16H19F4N3O/c1-10(2)9-13(15(24)22-8-7-21)23-14(16(18,19)20)11-3-5-12(17)6-4-11/h3-6,10,13-14,23H,8-9H2,1-2H3,(H,22,24)/t13-,14-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins ...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
Toxopain-2


(Toxoplasma gondii)		BDBM50271696
PNG
(CHEMBL4125776)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc(c1)C(C)(C)C)C(=O)NCC#N |r|
Show InChI InChI=1S/C19H27N3O2/c1-13(2)11-16(18(24)21-10-9-20)22-17(23)14-7-6-8-15(12-14)19(3,4)5/h6-8,12-13,16H,10-11H2,1-5H3,(H,21,24)(H,22,23)/t16-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins ...

Bioorg Med Chem Lett 28: 1972-1980 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.020
BindingDB Entry DOI: 10.7270/Q2445PZZ
More data for this
Ligand-Target Pair
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