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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'sarma' and Initial = 'd'   
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
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480493
PNG
(CHEMBL539209 | acs.jmedchem.1c00409_ST.302 | jm5b0...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)c2nccs2)CCNC1=O |r|
Show InChI InChI=1S/C29H39N5O6S/c1-17(2)14-22(33-27(38)23(18(3)4)34-29(39)40-16-19-8-6-5-7-9-19)26(37)32-21(15-20-10-11-30-25(20)36)24(35)28-31-12-13-41-28/h5-9,12-13,17-18,20-23H,10-11,14-16H2,1-4H3,(H,30,36)(H,32,37)(H,33,38)(H,34,39)/t20-,21-,22-,23-/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453878
PNG
(CHEMBL371380)
Show SMILES COc1ccc(cc1)-c1c(C)n[nH]c1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H15ClN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
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UniProtKB/TrEMBL

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 3.80E+3n/an/an/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Competitive inhibition of Caulobacter vibrioides full length wild type cell cycle histidine kinase CckA deltaTM Escherichia coli BL21-AI in presence ...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480488
PNG
(CHEMBL555061 | acs.jmedchem.1c00409_ST.606 | med.2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1
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 2.10E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480495
PNG
(CHEMBL555220)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N(C)Cc1ccccc1)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C33H43F3N4O6/c1-21(2)18-26(38-31(44)28(22(3)4)39-32(45)46-20-24-14-10-7-11-15-24)30(43)37-25(29(42)33(34,35)36)16-17-27(41)40(5)19-23-12-8-6-9-13-23/h6-15,21-22,25-26,28H,16-20H2,1-5H3,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,28-/m0/s1
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 3.41E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480499
PNG
(CHEMBL541707 | acs.jmedchem.1c00409_ST.696)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)c1nccs1)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C30H37N5O6S2/c1-18(2)16-22(34-27(39)24(19(3)4)35-30(40)41-17-20-8-6-5-7-9-20)26(38)33-21(25(37)29-32-13-15-43-29)10-11-23(36)28-31-12-14-42-28/h5-9,12-15,18-19,21-22,24H,10-11,16-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)/t21-,22-,24-/m0/s1
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 4.52E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480500
PNG
(CHEMBL538957 | acs.jmedchem.1c00409_ST.704)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C35H47N5O6S/c1-7-40(8-2)29(41)19-18-26(31(42)34-38-25-16-12-13-17-28(25)47-34)36-32(43)27(20-22(3)4)37-33(44)30(23(5)6)39-35(45)46-21-24-14-10-9-11-15-24/h9-17,22-23,26-27,30H,7-8,18-21H2,1-6H3,(H,36,43)(H,37,44)(H,39,45)/t26-,27-,30-/m0/s1
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 4.93E+4n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480496
PNG
(CHEMBL555221)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C31H45N5O6S/c1-7-36(8-2)25(37)15-14-23(27(38)30-32-16-17-43-30)33-28(39)24(18-20(3)4)34-29(40)26(21(5)6)35-31(41)42-19-22-12-10-9-11-13-22/h9-13,16-17,20-21,23-24,26H,7-8,14-15,18-19H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)/t23-,24-,26-/m0/s1
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 1.12E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480487
PNG
(CHEMBL551569 | acs.jmedchem.1c00409_ST.759 | med.2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C25H34F3N3O7/c1-14(2)12-18(22(35)29-17(10-11-19(32)33)21(34)25(26,27)28)30-23(36)20(15(3)4)31-24(37)38-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,20H,10-13H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t17-,18-,20-/m0/s1
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 1.16E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480501
PNG
(CHEMBL553172 | acs.jmedchem.1c00409_ST.765)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C28H40F3N5O7/c1-15(2)13-20(25(40)34-19(11-12-21(32)37)23(38)28(29,30)31)35-26(41)22(16(3)4)36-24(39)17(5)33-27(42)43-14-18-9-7-6-8-10-18/h6-10,15-17,19-20,22H,11-14H2,1-5H3,(H2,32,37)(H,33,42)(H,34,40)(H,35,41)(H,36,39)/t17-,19-,20-,22-/m0/s1
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 1.35E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480489
PNG
(CHEMBL557699 | acs.jmedchem.1c00409_ST.767)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C29H36N4O5S/c1-5-33(6-2)24(34)17-16-22(26(35)28-31-21-14-10-11-15-23(21)39-28)30-27(36)25(19(3)4)32-29(37)38-18-20-12-8-7-9-13-20/h7-15,19,22,25H,5-6,16-18H2,1-4H3,(H,30,36)(H,32,37)/t22-,25-/m0/s1
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 1.59E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480490
PNG
(CHEMBL537916 | acs.jmedchem.1c00409_ST.792)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C34H52F3N5O7/c1-8-17-42(18-9-2)27(43)16-15-25(29(44)34(35,36)37)39-31(46)26(19-21(3)4)40-32(47)28(22(5)6)41-30(45)23(7)38-33(48)49-20-24-13-11-10-12-14-24/h10-14,21-23,25-26,28H,8-9,15-20H2,1-7H3,(H,38,48)(H,39,46)(H,40,47)(H,41,45)/t23-,25-,26-,28-/m0/s1
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 2.97E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480498
PNG
(CHEMBL539208 | acs.jmedchem.1c00409_ST.799)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C31H47F3N4O6/c1-7-16-38(17-8-2)25(39)15-14-23(27(40)31(32,33)34)35-28(41)24(18-20(3)4)36-29(42)26(21(5)6)37-30(43)44-19-22-12-10-9-11-13-22/h9-13,20-21,23-24,26H,7-8,14-19H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)/t23-,24-,26-/m0/s1
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 3.63E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480494
PNG
(CHEMBL551504 | acs.jmedchem.1c00409_ST.804)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C26H36N4O5S/c1-5-30(6-2)22(31)13-12-20(23(32)25-27-14-15-36-25)28-24(33)21(16-18(3)4)29-26(34)35-17-19-10-8-7-9-11-19/h7-11,14-15,18,20-21H,5-6,12-13,16-17H2,1-4H3,(H,28,33)(H,29,34)/t20-,21-/m0/s1
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 4.62E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480492
PNG
(CHEMBL555062 | acs.jmedchem.1c00409_ST.805)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C31H43N5O7S/c1-20(2)18-24(34-29(40)26(21(3)4)35-31(41)43-19-22-8-6-5-7-9-22)28(39)33-23(27(38)30-32-12-17-44-30)10-11-25(37)36-13-15-42-16-14-36/h5-9,12,17,20-21,23-24,26H,10-11,13-16,18-19H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t23-,24-,26-/m0/s1
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 4.78E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480491
PNG
(CHEMBL551181 | acs.jmedchem.1c00409_ST.808)
Show SMILES CCCN(CCC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(F)(F)F |r|
Show InChI InChI=1S/C26H38F3N3O5/c1-5-14-32(15-6-2)22(33)13-12-20(23(34)26(27,28)29)30-24(35)21(16-18(3)4)31-25(36)37-17-19-10-8-7-9-11-19/h7-11,18,20-21H,5-6,12-17H2,1-4H3,(H,30,35)(H,31,36)/t20-,21-/m0/s1
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 5.84E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50480497
PNG
(CHEMBL557291 | acs.jmedchem.1c00409_ST.809)
Show SMILES CCN(CC)C(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C25H34N4O5S/c1-5-29(6-2)20(30)13-12-19(22(31)24-26-14-15-35-24)27-23(32)21(17(3)4)28-25(33)34-16-18-10-8-7-9-11-18/h7-11,14-15,17,19,21H,5-6,12-13,16H2,1-4H3,(H,27,32)(H,28,33)/t19-,21-/m0/s1
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 6.14E+5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition

Bioorg Med Chem Lett 19: 2722-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.118
BindingDB Entry DOI: 10.7270/Q2QC06BW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277598
PNG
(CHEMBL453211 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28BrFN8O5/c34-22-15-26(37-27(16-22)33(47)43-18-48-17-28(43)20-9-11-23(35)12-10-20)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277599
PNG
(CHEMBL507541 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(I)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28FIN8O5/c34-22-11-9-20(10-12-22)28-17-48-18-43(28)33(47)27-16-23(35)15-26(37-27)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277597
PNG
(CHEMBL501242 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28ClFN8O5/c34-22-15-26(37-27(16-22)33(47)43-18-48-17-28(43)20-9-11-23(35)12-10-20)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277595
PNG
(CHEMBL445281 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29BrN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277594
PNG
(CHEMBL448015 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29ClN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277596
PNG
(CHEMBL504917 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(I)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29IN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234644
PNG
(CHEMBL400043 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(=O)cc(o1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29N7O7/c41-24-16-27(47-28(17-24)33(45)40-19-46-18-26(40)21-10-5-2-6-11-21)31(43)35-25(14-20-8-3-1-4-9-20)29(42)32(44)34-23-13-7-12-22(15-23)30-36-38-39-37-30/h1-13,15-17,25-26,29,42H,14,18-19H2,(H,34,44)(H,35,43)(H,36,37,38,39)/t25-,26+,29-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50495215
PNG
(CHEMBL3105743)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)N=[N+]=[N-])C(=O)Nc1cccc(c1)-c1nn[nH]n1 |r|
Show InChI InChI=1S/C33H29N11O5/c34-41-38-24-16-26(36-27(17-24)33(48)44-19-49-18-28(44)21-10-5-2-6-11-21)31(46)37-25(14-20-8-3-1-4-9-20)29(45)32(47)35-23-13-7-12-22(15-23)30-39-42-43-40-30/h1-13,15-17,25,28-29,45H,14,18-19H2,(H,35,47)(H,37,46)(H,39,40,42,43)/t25-,28+,29-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay

Bioorg Med Chem Lett 24: 618-23 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.007
BindingDB Entry DOI: 10.7270/Q2BG2RZZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50495216
PNG
(CHEMBL3105741)
Show SMILES CSc1cc(nc(c1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(c1)-c1nn[nH]n1 |r|
Show InChI InChI=1S/C34H32N8O5S/c1-48-25-17-27(36-28(18-25)34(46)42-20-47-19-29(42)22-11-6-3-7-12-22)32(44)37-26(15-21-9-4-2-5-10-21)30(43)33(45)35-24-14-8-13-23(16-24)31-38-40-41-39-31/h2-14,16-18,26,29-30,43H,15,19-20H2,1H3,(H,35,45)(H,37,44)(H,38,39,40,41)/t26-,29+,30-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay

Bioorg Med Chem Lett 24: 618-23 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.007
BindingDB Entry DOI: 10.7270/Q2BG2RZZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234646
PNG
(2-(((2S,3S)-4-(3-(2H-tetrazol-5-yl)phenylamino)-3-...)
Show SMILES CS(=O)(=O)Oc1cc(nc(c1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C34H32N8O8S/c1-51(47,48)50-25-17-27(36-28(18-25)34(46)42-20-49-19-29(42)22-11-6-3-7-12-22)32(44)37-26(15-21-9-4-2-5-10-21)30(43)33(45)35-24-14-8-13-23(16-24)31-38-40-41-39-31/h2-14,16-18,26,29-30,43H,15,19-20H2,1H3,(H,35,45)(H,37,44)(H,38,39,40,41)/t26-,29+,30-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234643
PNG
(CHEMBL399839 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H30N8O5/c42-29(32(44)34-24-14-7-13-23(18-24)30-37-39-40-38-30)27(17-21-9-3-1-4-10-21)36-31(43)25-15-8-16-26(35-25)33(45)41-20-46-19-28(41)22-11-5-2-6-12-22/h1-16,18,27-29,42H,17,19-20H2,(H,34,44)(H,36,43)(H,37,38,39,40)/t27-,28+,29-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50495217
PNG
(CHEMBL3105738)
Show SMILES COc1cc(nc(c1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(c1)-c1nn[nH]n1 |r|
Show InChI InChI=1S/C34H32N8O6/c1-47-25-17-27(36-28(18-25)34(46)42-20-48-19-29(42)22-11-6-3-7-12-22)32(44)37-26(15-21-9-4-2-5-10-21)30(43)33(45)35-24-14-8-13-23(16-24)31-38-40-41-39-31/h2-14,16-18,26,29-30,43H,15,19-20H2,1H3,(H,35,45)(H,37,44)(H,38,39,40,41)/t26-,29+,30-/m0/s1
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n/an/a 151n/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay

Bioorg Med Chem Lett 24: 618-23 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.007
BindingDB Entry DOI: 10.7270/Q2BG2RZZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234645
PNG
(CHEMBL253865 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H30N8O6/c42-24-16-26(35-27(17-24)33(46)41-19-47-18-28(41)21-10-5-2-6-11-21)31(44)36-25(14-20-8-3-1-4-9-20)29(43)32(45)34-23-13-7-12-22(15-23)30-37-39-40-38-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,34,45)(H,35,42)(H,36,44)(H,37,38,39,40)/t25-,28+,29-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM20926
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
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n/an/a 7.30E+3n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM15364
PNG
(4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5...)
Show SMILES Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C18H15ClN2O4/c1-9-17(10-2-3-15-16(6-10)25-5-4-24-15)18(21-20-9)11-7-12(19)14(23)8-13(11)22/h2-3,6-8,22-23H,4-5H2,1H3,(H,20,21)
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n/an/a 1.12E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453878
PNG
(CHEMBL371380)
Show SMILES COc1ccc(cc1)-c1c(C)n[nH]c1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H15ClN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Phosphate regulon sensor protein PhoR


(Escherichia coli (strain K12))		BDBM50453879
PNG
(CHEMBL4202687)
Show SMILES CCC(C(CC)c1ccc(F)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHp-catalytic domain PhoR autophosphorylation expressed in Escherichia coli RIL in presence of gamma-32P-ATP by SDS-PA...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50409992
PNG
(CHEMBL364882)
Show SMILES Cc1[nH]nc(c1-c1ccccc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C16H13ClN2O2/c1-9-15(10-5-3-2-4-6-10)16(19-18-9)11-7-12(17)14(21)8-13(11)20/h2-8,20-21H,1H3,(H,18,19)
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n/an/a 1.75E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453882
PNG
(CHEMBL4218027)
Show SMILES CCc1cc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)cc1O
Show InChI InChI=1S/C19H20N2O3/c1-4-12-9-15(17(23)10-16(12)22)19-18(11(2)20-21-19)13-5-7-14(24-3)8-6-13/h5-10,22-23H,4H2,1-3H3,(H,20,21)
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n/an/a 1.86E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Sensor protein kinase WalK


(Staphylococcus epidermidis (strain ATCC 35984 / RP...)		BDBM50453880
PNG
(CHEMBL3343945)
Show SMILES OC(=O)c1cccc(c1)-c1ccc(\C=c2/sc3=NC(=CC(c4ccc(F)cc4)n3c2=O)c2ccccc2)o1 |c:19,t:17|
Show InChI InChI=1S/C30H19FN2O4S/c31-22-11-9-19(10-12-22)25-17-24(18-5-2-1-3-6-18)32-30-33(25)28(34)27(38-30)16-23-13-14-26(37-23)20-7-4-8-21(15-20)29(35)36/h1-17,25H,(H,35,36)/b27-16-
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n/an/a 2.40E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus epidermidis ATCC 35984 N-terminal GB1-tagged YycG expressed in Escherichia coli BL21 (DE3) preincubated for ...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Sensor protein kinase WalK


(Staphylococcus epidermidis (strain ATCC 35984 / RP...)		BDBM50453886
PNG
(CHEMBL4215525)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/S\C(=N/c3ccccc3)N(C2=O)c2ccc(F)cc2)s1
Show InChI InChI=1S/C27H17FN2O3S2/c28-19-10-12-21(13-11-19)30-25(31)24(35-27(30)29-20-4-2-1-3-5-20)16-22-14-15-23(34-22)17-6-8-18(9-7-17)26(32)33/h1-16H,(H,32,33)/b24-16-,29-27-
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Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus epidermidis ATCC 35984 N-terminal GB1-tagged YycG expressed in Escherichia coli BL21 (DE3) preincubated for ...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453881
PNG
(CCT018159 | CHEBI:41656 | CHEMBL399530)
Show SMILES CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50409996
PNG
(CHEMBL191228)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1-c1ccc2OCCOc2c1
Show InChI InChI=1S/C17H13ClN2O4/c18-12-6-10(13(21)7-14(12)22)17-11(8-19-20-17)9-1-2-15-16(5-9)24-4-3-23-15/h1-2,5-8,21-22H,3-4H2,(H,19,20)
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n/an/a 3.23E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453884
PNG
(CHEMBL4217100)
Show SMILES COc1ccc(cc1)-c1c[nH]nc1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C16H13ClN2O3/c1-22-10-4-2-9(3-5-10)12-8-18-19-16(12)11-6-13(17)15(21)7-14(11)20/h2-8,20-21H,1H3,(H,18,19)
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n/an/a 3.27E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453883
PNG
(CHEMBL4204469)
Show SMILES Oc1cc(O)c(cc1Cl)-c1n[nH]cc1-c1ccccc1
Show InChI InChI=1S/C15H11ClN2O2/c16-12-6-10(13(19)7-14(12)20)15-11(8-17-18-15)9-4-2-1-3-5-9/h1-8,19-20H,(H,17,18)
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n/an/a 3.36E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM15365
PNG
(3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-meth...)
Show SMILES COc1ccc(cc1)-c1c(C)[nH]nc1-c1ccc(O)cc1O
Show InChI InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
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n/an/a 4.60E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM50453887
PNG
(CHEMBL1551662)
Show SMILES COc1ccc(cc1)-c1c[nH]nc1-c1ccc(O)cc1O
Show InChI InChI=1S/C16H14N2O3/c1-21-12-5-2-10(3-6-12)14-9-17-18-16(14)13-7-4-11(19)8-15(13)20/h2-9,19-20H,1H3,(H,17,18)
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n/an/a 5.69E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Streptococcus pneumoniae PCS8203)		BDBM50453885
PNG
(CHEMBL4209595)
Show SMILES Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1
Show InChI InChI=1S/C14H10N4OS2/c15-13-17-9-3-1-7(5-11(9)20-13)19-8-2-4-10-12(6-8)21-14(16)18-10/h1-6H,(H2,15,17)(H2,16,18)
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n/an/a 7.50E+4n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae VicK preincubated for 30 mins followed by [gamma-33P]ATP addition after 30 mins by SDS-PAGE method

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Chemotaxis protein CheA


(Escherichia coli (strain K12))		BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 1.11E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CheA preincubated for 30 mins followed by [gamma-33P]ATP addition after 30 mins by SDS-PAGE method

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Caulobacter vibrioides)		BDBM227589
PNG
(Radicicol)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,c:7,t:9|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
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n/an/a 1.84E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escheri...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Sensor protein kinase WalK


(Staphylococcus aureus subsp. aureus CN1)		BDBM50453879
PNG
(CHEMBL4202687)
Show SMILES CCC(C(CC)c1ccc(F)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3
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n/an/a 2.12E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHp-catalytic domain PhoR autophosphorylation expressed in Escherichia coli RIL in presence of gamma-32P-ATP by S...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Histidine kinase


(Streptococcus pneumoniae PCS8203)		BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.16E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae VicK preincubated for 30 mins followed by [gamma-33P]ATP addition after 30 mins by SDS-PAGE method

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Virulence sensor histidine kinase PhoQ


(Salmonella typhimurium (strain LT2 / SGSC1412 / AT...)		BDBM50453878
PNG
(CHEMBL371380)
Show SMILES COc1ccc(cc1)-c1c(C)n[nH]c1-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C17H15ClN2O3/c1-9-16(10-3-5-11(23-2)6-4-10)17(20-19-9)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,1-2H3,(H,19,20)
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n/an/a 2.38E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Salmonella typhimurium N-terminal His6-SUMO-tagged DHp-catalytic domain PhoQ (257 to 487 residues) autophosphorylation expr...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
Virulence sensor histidine kinase PhoQ


(Salmonella typhimurium (strain LT2 / SGSC1412 / AT...)		BDBM50453881
PNG
(CCT018159 | CHEBI:41656 | CHEMBL399530)
Show SMILES CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
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n/an/a 2.61E+5n/an/an/an/an/an/a



Williams College

Curated by ChEMBL


Assay Description
Inhibition of recombinant Salmonella typhimurium N-terminal His6-SUMO-tagged DHp-catalytic domain PhoQ (257 to 487 residues) autophosphorylation expr...

Bioorg Med Chem Lett 27: 5235-5244 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.036
BindingDB Entry DOI: 10.7270/Q20G3NQV
More data for this
Ligand-Target Pair
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