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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'jong' and Initial = 'l'   
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
Nociceptin receptor


(Homo sapiens (Human))
BDBM21842
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137564
PNG
(1'-(4-isopropylcyclohexyl)-2-methyl-5-phenyl-(3aR,...)
Show SMILES CC(C)C1CCC(CC1)N1CCC2(CC1)[C@@H]1CN(C)C[C@@H]1CC2c1ccccc1 |wD:15.17,20.21,(-1,-1.94,;-.25,-.59,;-1.04,.74,;1.29,-.57,;2.08,-1.9,;3.62,-1.87,;4.37,-.54,;3.58,.79,;2.04,.76,;5.91,-.52,;6.66,.82,;8.2,.83,;8.98,-.5,;8.22,-1.83,;6.68,-1.85,;9.88,.76,;9.88,2.29,;11.32,2.77,;11.79,4.24,;12.23,1.53,;11.34,.3,;11.36,-1.24,;9.9,-1.73,;9.43,-3.2,;10.48,-4.32,;10.02,-5.79,;8.52,-6.14,;7.47,-5,;7.94,-3.53,)|
Show InChI InChI=1S/C27H42N2/c1-20(2)21-9-11-24(12-10-21)29-15-13-27(14-16-29)25(22-7-5-4-6-8-22)17-23-18-28(3)19-26(23)27/h4-8,20-21,23-26H,9-19H2,1-3H3/t21?,23-,24?,25?,26+/m0/s1
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0.490n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137565
PNG
(1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137567
PNG
(1-((2R,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137566
PNG
(1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137565
PNG
(1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137565
PNG
(1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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5.70n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137563
PNG
(1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20+,21+/m1/s1
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18n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137566
PNG
(1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
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20n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137566
PNG
(1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
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23n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137567
PNG
(1-((2R,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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29n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137567
PNG
(1-((2R,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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47n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137561
PNG
(1-((2S,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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48n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50137568
PNG
(1-((2S,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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119n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137568
PNG
(1-((2S,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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189n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137568
PNG
(1-((2S,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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227n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137561
PNG
(1-((2S,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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271n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137563
PNG
(1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20+,21+/m1/s1
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535n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50137561
PNG
(1-((2S,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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786n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50137563
PNG
(1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20+,21+/m1/s1
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987n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor kappa 1 using [3H]- U-69,593 as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137566
PNG
(1-Ethyl-3-((2R,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20-,21+/m1/s1
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1.49E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137565
PNG
(1-((2R,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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1.72E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137563
PNG
(1-Ethyl-3-((2S,6S,9aR)-6-phenyl-octahydro-quinoliz...)
Show SMILES CCn1c2ccccc2n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O
Show InChI InChI=1S/C24H29N3O/c1-2-25-22-12-6-7-13-23(22)27(24(25)28)20-15-16-26-19(17-20)11-8-14-21(26)18-9-4-3-5-10-18/h3-7,9-10,12-13,19-21H,2,8,11,14-17H2,1H3/t19-,20+,21+/m1/s1
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1.84E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137567
PNG
(1-((2R,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18-,20+/m1/s1
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2.08E+3n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Glutamate racemase


(Helicobacter pylori)
BDBM26431
PNG
((2R)-2-aminopentanedioic acid | CHEMBL76232 | D-Gl...)
Show SMILES N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
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5.80E+3n/an/an/an/an/an/an/an/a



AstraZeneca Global Structural Chemistry

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori glutamate racemase


Nature 447: 817-822 (2007)


Article DOI: 10.1038/nature05689
BindingDB Entry DOI: 10.7270/Q2HX1DJ3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137568
PNG
(1-((2S,6S,9aR)-6-Cyclohexyl-octahydro-quinolizin-2...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
Show InChI InChI=1S/C22H31N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h4-5,10-11,16-18,20H,1-3,6-9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50137561
PNG
(1-((2S,6S,9aR)-6-Phenyl-octahydro-quinolizin-2-yl)...)
Show SMILES O=c1[nH]c2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
Show InChI InChI=1S/C22H25N3O/c26-22-23-19-10-4-5-11-21(19)25(22)18-13-14-24-17(15-18)9-6-12-20(24)16-7-2-1-3-8-16/h1-5,7-8,10-11,17-18,20H,6,9,12-15H2,(H,23,26)/t17-,18+,20+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells


Bioorg Med Chem Lett 14: 181-5 (2003)


BindingDB Entry DOI: 10.7270/Q24X58BV
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123114
PNG
((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123118
PNG
((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123125
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
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n/an/a<0.5n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123107
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r|
Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123127
PNG
((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
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n/an/a 0.600n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123123
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
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n/an/a 0.700n/an/an/an/an/a25



AstraZeneca India Pvt. Ltd.



Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123124
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r|
Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1
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n/an/a<1n/an/an/an/an/a25



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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123111
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123119
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES COc1cc(ccn1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C21H27N9O2/c1-21(2,3)15-9-16(29-30(15)4)25-18-13-10-23-28-19(13)27-20(26-18)24-14(11-31)12-6-7-22-17(8-12)32-5/h6-10,14,31H,11H2,1-5H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123124
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r|
Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123114
PNG
((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123122
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123122
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123125
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123118
PNG
((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123117
PNG
((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C22H28N8O2/c1-22(2,3)17-10-18(29-30(17)4)25-19-15-11-23-28-20(15)27-21(26-19)24-16(12-31)13-6-8-14(32-5)9-7-13/h6-11,16,31H,12H2,1-5H3,(H3,23,24,25,26,27,28,29)/t16-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123123
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123108
PNG
(((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylam...)
Show SMILES Cn1nc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r|
Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123127
PNG
((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC


(Escherichia coli)
BDBM123111
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1
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Assay Description
The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123121
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C22H27N9O3/c1-22(2,3)16-10-17(29-31(16)4)25-18-14-11-23-28-19(14)27-20(26-18)24-15(12-34-21(32)30-33)13-8-6-5-7-9-13/h5-11,15,33H,12H2,1-4H3,(H,30,32)(H3,23,24,25,26,27,28,29)/t15-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123113
PNG
((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cc1cc(on1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C19H25N9O2/c1-10-6-13(30-27-10)12(9-29)21-18-23-16(11-8-20-25-17(11)24-18)22-15-7-14(19(2,3)4)28(5)26-15/h6-8,12,29H,9H2,1-5H3,(H3,20,21,22,23,24,25,26)/t12-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
MurC (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM123126
PNG
((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...)
Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C
Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1
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Assay Description
The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...


ACS Chem Biol 9: 2274-82 (2014)


Article DOI: 10.1021/cb500360c
BindingDB Entry DOI: 10.7270/Q2KS6Q7X
More data for this
Ligand-Target Pair
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