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Compile Data Set for Download or QSAR

Found 190 hits with Last Name = 'durand' and Initial = 't'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 70n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor expressed in COS cells

J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 70n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor in COS cells

Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 90n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 180n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor expressed in COS cells

J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 180n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor in COS cells

Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50186533
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-] |r|
Show InChI InChI=1S/C27H35IN4O4/c1-22(21-33)30-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-36-27(35)24-20-23(28)17-18-25(24)31-32-29/h2,4-5,7-8,10-11,13,17-18,20,22,33H,3,6,9,12,14-16,19,21H2,1H3,(H,30,34)/b4-2-,7-5-,10-8-,13-11-/t22-/m1/s1
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 220n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor in COS cells

Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50128915
PNG
((8Z,11Z,14Z)-1-Hydroxy-tricosa-8,11,14,17-tetraen-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CCCO
Show InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-19-22-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
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 360n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM20462
PNG
((5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]ic...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-
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 380n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50186533
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cc(I)ccc1N=[N+]=[N-] |r|
Show InChI InChI=1S/C27H35IN4O4/c1-22(21-33)30-26(34)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-36-27(35)24-20-23(28)17-18-25(24)31-32-29/h2,4-5,7-8,10-11,13,17-18,20,22,33H,3,6,9,12,14-16,19,21H2,1H3,(H,30,34)/b4-2-,7-5-,10-8-,13-11-/t22-/m1/s1
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 570n/an/an/an/an/an/an/an/a



Université Montpellier 1

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor in COS cells

Bioorg Med Chem Lett 16: 3765-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.059
BindingDB Entry DOI: 10.7270/Q2M61JVG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50096883
PNG
((5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoic ...)
Show SMILES CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C28H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h3-4,6-7,9-10,12-13,15-16,20-21,24,30-31H,2,5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b4-3-,7-6-,10-9-,13-12-,16-15-
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 620n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 800n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))		BDBM50292882
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cccc2OC(C)(Oc12)C(C)(C)C |r|
Show InChI InChI=1S/C33H47NO6/c1-26(25-35)34-29(36)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-38-31(37)27-21-20-22-28-30(27)40-33(5,39-28)32(2,3)4/h6,8-9,11-12,14-15,17,20-22,26,35H,7,10,13,16,18-19,23-25H2,1-5H3,(H,34,36)/b8-6-,11-9-,14-12-,17-15-/t26-,33?/m1/s1
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 1.02E+3n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB2 receptor expressed in COS cells

J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50096881
PNG
((10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic ...)
Show SMILES CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C30H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h3-4,6-7,9-10,12-13,15-16,22-23,26,32-33H,2,5,8,11,14,17-21,24-25H2,1H3,(H,31,34)/b4-3-,7-6-,10-9-,13-12-,16-15-
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 1.37E+3n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50096882
PNG
((5Z,9Z,12Z)-Octadeca-5,9,12-trienoic acid [2-(3,4-...)
Show SMILES CCCCC\C=C/C\C=C/CC\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h6-7,9-10,13-14,18-19,22,28-29H,2-5,8,11-12,15-17,20-21H2,1H3,(H,27,30)/b7-6-,10-9-,14-13-
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 1.72E+3n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50128914
PNG
((12Z,15Z)-1-Hydroxy-henicosa-12,15-dien-4-one | CH...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(=O)CCCO
Show InChI InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,22H,2-5,8,11-20H2,1H3/b7-6-,10-9-
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 2.10E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50128912
PNG
((5Z,8Z,11Z)-2,2-Dimethyl-icosa-5,8,11,14-tetraenoi...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)OCCO
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)23(26)27-22-21-25/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
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 2.10E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Fatty-acid amide hydrolase (FAAH) in rat forebrain membranes

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50096885
PNG
((6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoic acid...)
Show SMILES CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h3-4,6-7,9-10,12-13,18-19,22,28-29H,2,5,8,11,14-17,20-21H2,1H3,(H,27,30)/b4-3-,7-6-,10-9-,13-12-
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 2.43E+3n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM50292882
PNG
((3Z,6Z,9Z,12Z)-17-((R)-1-hydroxypropan-2-ylamino)-...)
Show SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCOC(=O)c1cccc2OC(C)(Oc12)C(C)(C)C |r|
Show InChI InChI=1S/C33H47NO6/c1-26(25-35)34-29(36)23-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-38-31(37)27-21-20-22-28-30(27)40-33(5,39-28)32(2,3)4/h6,8-9,11-12,14-15,17,20-22,26,35H,7,10,13,16,18-19,23-25H2,1-5H3,(H,34,36)/b8-6-,11-9-,14-12-,17-15-/t26-,33?/m1/s1
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 2.80E+3n/an/an/an/an/an/an/an/a



Universit£ de Montpellier I

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55-940 from human recombinant CB1 receptor expressed in COS cells

J Med Chem 52: 1005-17 (2009)


Article DOI: 10.1021/jm8011382
BindingDB Entry DOI: 10.7270/Q2GF0TH3
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM22988
PNG
((5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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 3.00E+3n/an/an/an/an/an/an/an/a



UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Fatty-acid amide hydrolase (FAAH) in rat forebrain membranes

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50096884
PNG
((9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid [2-(3,...)
Show SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
Show InChI InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h3-4,6-7,9-10,18-19,22,28-29H,2,5,8,11-17,20-21H2,1H3,(H,27,30)/b4-3-,7-6-,10-9-
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 3.13E+3n/an/an/an/an/an/an/an/a



Institute of Bioorganic Chemistry RAS

Curated by ChEMBL


Assay Description
Concentration required to displace 0.4 nM [3H]-SR-141,716A from CB1 receptor in rat brain preparations in the presence of 0.1 mM phenylmethyl sulphon...

Bioorg Med Chem Lett 11: 447-9 (2001)


BindingDB Entry DOI: 10.7270/Q2VT1RBM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50128912
PNG
((5Z,8Z,11Z)-2,2-Dimethyl-icosa-5,8,11,14-tetraenoi...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC(C)(C)C(=O)OCCO
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)23(26)27-22-21-25/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
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UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))		BDBM50128913
PNG
((5Z,8Z,11Z)-Icosa-5,8,11,14-tetraenoic acid 2-hydr...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCCO
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
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UMR CNRS 5074

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Cannabinoid receptor 1 in rat forebrain membranes using [3H]-CP-55,940 as radioligand

Bioorg Med Chem Lett 13: 1977-80 (2003)


BindingDB Entry DOI: 10.7270/Q23X861T
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM467000
PNG
(2-(((2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabi...)
Show SMILES CC1=C[C@H](N2C[C@@H]1N(OC(F)(F)C(O)=O)C2=O)C(N)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5(7(13)16)14-3-6(4)15(9(14)19)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5-,6?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)		BDBM50200120
PNG
(CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r|
Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
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TBA

Assay Description
Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115826
BindingDB Entry DOI: 10.7270/Q2C2513C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase


(Klebsiella pneumoniae)		BDBM467002
PNG
((2R)-2-(((2S,5R)-2-cyano-4-methyl-7-oxo-1,6-diazab...)
Show SMILES CC1=C[C@@H](C#N)N2C[C@@H]1N(O[C@H](F)C(O)=O)C2=O |r,t:1|
Show InChI InChI=1S/C10H10FN3O4/c1-5-2-6(3-12)13-4-7(5)14(10(13)17)18-8(11)9(15)16/h2,6-8H,4H2,1H3,(H,15,16)/t6-,7?,8-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM467003
PNG
(US10800778, Comparator 98)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(O)=O |r|
Show InChI InChI=1S/C9H12FN3O5/c10-6(8(15)16)18-13-4-1-2-5(7(11)14)12(3-4)9(13)17/h4-6H,1-3H2,(H2,11,14)(H,15,16)/t4?,5-,6-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM466965
PNG
((2R)-{[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diaz...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2O[C@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM466967
PNG
(US10800778, Example 8 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5?,6-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466971
PNG
(2-fluoro-2-(((2S,5R)-3-methyl-7-oxo-2-((pyrazin-2-...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1cnccn1)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H16FN5O5/c1-8-4-10-7-20(15(25)21(10)26-12(16)14(23)24)11(8)13(22)19-6-9-5-17-2-3-18-9/h2-5,10-12H,6-7H2,1H3,(H,19,22)(H,23,24)/t10?,11-,12?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466985
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(pyrazi...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1cnccn1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H16FN5O5/c1-8-4-10-7-20(15(25)21(10)26-12(16)14(23)24)11(8)13(22)19-6-9-5-17-2-3-18-9/h2-5,10-12H,6-7H2,1H3,(H,19,22)(H,23,24)/t10?,11-,12+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466999
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(sulfa...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCNS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C11H16FN5O7S/c1-5-2-6-3-16(11(21)17(6)24-8(12)10(19)20)7(5)9(18)14-4-15-25(13,22)23/h2,6-8,15H,3-4H2,1H3,(H,14,18)(H,19,20)(H2,13,22,23)/t6?,7-,8+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466998
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-(acetamidomethylcarbam...)
Show SMILES CC(=O)NCNC(=O)[C@H]1N2C[C@@H](C=C1C)N(O[C@@H](F)C(O)=O)C2=O |r,c:12|
Show InChI InChI=1S/C13H17FN4O6/c1-6-3-8-4-17(9(6)11(20)16-5-15-7(2)19)13(23)18(8)24-10(14)12(21)22/h3,8-10H,4-5H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM466972
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-di...)
Show SMILES CC1=C[C@H](N2C[C@@H]1N(O[C@H](F)C(O)=O)C2=O)C(N)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5(8(12)15)13-3-6(4)14(10(13)18)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5-,6?,7-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM466974
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1...)
Show SMILES NC(=O)[C@H]1N2C[C@@H](C=C1C1CC1)N(O[C@H](F)C(O)=O)C2=O |r,c:7|
Show InChI InChI=1S/C12H14FN3O5/c13-9(11(18)19)21-16-6-3-7(5-1-2-5)8(10(14)17)15(4-6)12(16)20/h3,5-6,8-9H,1-2,4H2,(H2,14,17)(H,18,19)/t6?,8-,9-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466979
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulf...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H17FN4O7S/c1-6-4-7-5-16(12(21)17(7)24-9(13)11(19)20)8(6)10(18)15-2-3-25(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7?,8-,9+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466987
PNG
((2S)-2-[[(2S,5R)-2-[(3-amino-3-oxo-propyl)carbamoy...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCC(N)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H17FN4O6/c1-6-4-7-5-17(9(6)11(20)16-3-2-8(15)19)13(23)18(7)24-10(14)12(21)22/h4,7,9-10H,2-3,5H2,1H3,(H2,15,19)(H,16,20)(H,21,22)/t7?,9-,10+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM466966
PNG
(US10800778, Example 5 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466975
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1...)
Show SMILES NC(=O)[C@H]1N2C[C@@H](C=C1C1CC1)N(O[C@@H](F)C(O)=O)C2=O |r,c:7|
Show InChI InChI=1S/C12H14FN3O5/c13-9(11(18)19)21-16-6-3-7(5-1-2-5)8(10(14)17)15(4-6)12(16)20/h3,5-6,8-9H,1-2,4H2,(H2,14,17)(H,18,19)/t6?,8-,9+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466974
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1...)
Show SMILES NC(=O)[C@H]1N2C[C@@H](C=C1C1CC1)N(O[C@H](F)C(O)=O)C2=O |r,c:7|
Show InChI InChI=1S/C12H14FN3O5/c13-9(11(18)19)21-16-6-3-7(5-1-2-5)8(10(14)17)15(4-6)12(16)20/h3,5-6,8-9H,1-2,4H2,(H2,14,17)(H,18,19)/t6?,8-,9-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466977
PNG
(2-[[(2S,5R)-2-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-3...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1c1nnc(o1)C(N)=O)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H12FN5O6/c1-4-2-5-3-17(12(22)18(5)24-7(13)11(20)21)6(4)9-15-16-10(23-9)8(14)19/h2,5-7H,3H2,1H3,(H2,14,19)(H,20,21)/t5?,6-,7?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466983
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-[2-(methanesulfonamido...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCNS(C)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H19FN4O7S/c1-7-5-8-6-17(13(22)18(8)25-10(14)12(20)21)9(7)11(19)15-3-4-16-26(2,23)24/h5,8-10,16H,3-4,6H2,1-2H3,(H,15,19)(H,20,21)/t8?,9-,10+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466970
PNG
(2-(((2S,5R)-2-(2-acetylhydrazinecarbonyl)-3-methyl...)
Show SMILES CC(=O)NNC(=O)[C@H]1N2C[C@@H](C=C1C)N(OC(F)C(O)=O)C2=O |r,c:11|
Show InChI InChI=1S/C12H15FN4O6/c1-5-3-7-4-16(8(5)10(19)15-14-6(2)18)12(22)17(7)23-9(13)11(20)21/h3,7-9H,4H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7?,8-,9?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466984
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxazol-2-ylm...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1ncco1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C14H15FN4O6/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22)/t8?,10-,11+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466989
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-o...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCC[C@@H]1CCC(=O)N1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C16H21FN4O6/c1-8-6-10-7-20(16(26)21(10)27-13(17)15(24)25)12(8)14(23)18-5-4-9-2-3-11(22)19-9/h6,9-10,12-13H,2-5,7H2,1H3,(H,18,23)(H,19,22)(H,24,25)/t9-,10?,12-,13+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466997
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-(hydroxymethylcarbamoy...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCO)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C11H14FN3O6/c1-5-2-6-3-14(7(5)9(17)13-4-16)11(20)15(6)21-8(12)10(18)19/h2,6-8,16H,3-4H2,1H3,(H,13,17)(H,18,19)/t6?,7-,8+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466965
PNG
((2R)-{[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diaz...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2O[C@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466967
PNG
(US10800778, Example 8 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5?,6-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466982
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylc...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NC1COC1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H16FN3O6/c1-6-2-8-3-16(9(6)11(18)15-7-4-22-5-7)13(21)17(8)23-10(14)12(19)20/h2,7-10H,3-5H2,1H3,(H,15,18)(H,19,20)/t8?,9-,10+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466991
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(sul...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCNS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H18FN5O7S/c1-6-4-7-5-17(12(22)18(7)25-9(13)11(20)21)8(6)10(19)15-2-3-16-26(14,23)24/h4,7-9,16H,2-3,5H2,1H3,(H,15,19)(H,20,21)(H2,14,23,24)/t7?,8-,9+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM466967
PNG
(US10800778, Example 8 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5?,6-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
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