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Compile Data Set for Download or QSAR

Found 1132 hits with Last Name = 'richard' and Initial = 'r'   
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


(2019-nCoV)		BDBM581847
PNG
(WO2022208262, Example 16)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C)C(C)(C)C |r|
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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UniChem
WIPO WO2022208262
 0.210n/an/an/an/an/an/an/an/a


TBA

Assay Description
 The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528182
PNG
(CHEMBL4454036)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C104H166N34O23/c1-10-55(7)81(105)97(158)128-68-36-38-79(142)121-51-75(93(154)133-73(49-59-26-32-62(140)33-27-59)91(152)126-66(20-14-42-119-103(113)114)87(148)131-71(46-53(3)4)89(150)124-64(18-12-40-117-101(109)110)85(146)123-57(9)83(107)144)135-95(156)77-22-16-44-137(77)99(160)69(129-98(159)82(106)56(8)11-2)37-39-80(143)122-52-76(136-96(157)78-23-17-45-138(78)100(68)161)94(155)134-74(50-60-28-34-63(141)35-29-60)92(153)127-67(21-15-43-120-104(115)116)88(149)132-72(47-54(5)6)90(151)125-65(19-13-41-118-102(111)112)86(147)130-70(84(108)145)48-58-24-30-61(139)31-25-58/h24-35,53-57,64-78,81-82,139-141H,10-23,36-52,105-106H2,1-9H3,(H2,107,144)(H2,108,145)(H,121,142)(H,122,143)(H,123,146)(H,124,150)(H,125,151)(H,126,152)(H,127,153)(H,128,158)(H,129,159)(H,130,147)(H,131,148)(H,132,149)(H,133,154)(H,134,155)(H,135,156)(H,136,157)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t55-,56-,57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-/m0/s1
PDB

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 0.257n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528179
PNG
(CHEMBL4476074)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C107H164N34O24/c1-8-56(5)84(108)100(162)131-71-38-40-82(146)124-53-78(96(158)136-76(51-61-26-34-65(144)35-27-61)94(156)128-67(16-10-42-120-104(112)113)89(151)126-58(7)88(150)127-68(17-11-43-121-105(114)115)90(152)133-73(86(110)148)49-59-22-30-63(142)31-23-59)138-98(160)80-20-14-46-140(80)102(164)72(132-101(163)85(109)57(6)9-2)39-41-83(147)125-54-79(139-99(161)81-21-15-47-141(81)103(71)165)97(159)137-77(52-62-28-36-66(145)37-29-62)95(157)130-70(19-13-45-123-107(118)119)92(154)135-75(48-55(3)4)93(155)129-69(18-12-44-122-106(116)117)91(153)134-74(87(111)149)50-60-24-32-64(143)33-25-60/h22-37,55-58,67-81,84-85,142-145H,8-21,38-54,108-109H2,1-7H3,(H2,110,148)(H2,111,149)(H,124,146)(H,125,147)(H,126,151)(H,127,150)(H,128,156)(H,129,155)(H,130,157)(H,131,162)(H,132,163)(H,133,152)(H,134,153)(H,135,154)(H,136,158)(H,137,159)(H,138,160)(H,139,161)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/t56-,57-,58-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-,85-/m0/s1
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 0.275n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528186
PNG
(CHEMBL4445317)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C107H163N31O24/c1-10-57(7)85(108)101(159)127-71-38-40-83(143)121-53-79(97(155)133-77(51-62-26-34-66(141)35-27-62)95(153)125-69(18-13-43-119-106(114)115)91(149)131-75(47-55(3)4)93(151)123-59(9)89(147)129-73(87(110)145)49-60-22-30-64(139)31-23-60)135-99(157)81-20-15-45-137(81)103(161)72(128-102(160)86(109)58(8)11-2)39-41-84(144)122-54-80(136-100(158)82-21-16-46-138(82)104(71)162)98(156)134-78(52-63-28-36-67(142)37-29-63)96(154)126-70(19-14-44-120-107(116)117)92(150)132-76(48-56(5)6)94(152)124-68(17-12-42-118-105(112)113)90(148)130-74(88(111)146)50-61-24-32-65(140)33-25-61/h22-37,55-59,68-82,85-86,139-142H,10-21,38-54,108-109H2,1-9H3,(H2,110,145)(H2,111,146)(H,121,143)(H,122,144)(H,123,151)(H,124,152)(H,125,153)(H,126,154)(H,127,159)(H,128,160)(H,129,147)(H,130,148)(H,131,149)(H,132,150)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1
PDB

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PubMed
 0.363n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581848
PNG
(WO2022208262, Example 17)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C)C(C)(C)C |r|
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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UniChem
WIPO WO2022208262
<0.440n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528181
PNG
(CHEMBL4519035)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C107H163N31O24/c1-10-57(7)85(108)101(159)127-71-38-40-83(143)121-53-79(97(155)133-77(51-62-26-34-66(141)35-27-62)93(151)123-59(9)89(147)131-75(47-55(3)4)94(152)124-68(17-12-42-118-105(112)113)90(148)129-73(87(110)145)49-60-22-30-64(139)31-23-60)135-99(157)81-20-15-45-137(81)103(161)72(128-102(160)86(109)58(8)11-2)39-41-84(144)122-54-80(136-100(158)82-21-16-46-138(82)104(71)162)98(156)134-78(52-63-28-36-67(142)37-29-63)96(154)126-70(19-14-44-120-107(116)117)92(150)132-76(48-56(5)6)95(153)125-69(18-13-43-119-106(114)115)91(149)130-74(88(111)146)50-61-24-32-65(140)33-25-61/h22-37,55-59,68-82,85-86,139-142H,10-21,38-54,108-109H2,1-9H3,(H2,110,145)(H2,111,146)(H,121,143)(H,122,144)(H,123,151)(H,124,152)(H,125,153)(H,126,154)(H,127,159)(H,128,160)(H,129,148)(H,130,149)(H,131,147)(H,132,150)(H,133,155)(H,134,156)(H,135,157)(H,136,158)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t57-,58-,59-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m0/s1
PDB

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 0.575n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50409214
PNG
(CHEMBL2110365 | GR-231118)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,87-,88-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50166728
PNG
((3S,4aR,6S,8R,8aR)-6-Acetoxy-3-furan-3-yl-4a,8a-di...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14?,15-,16-,17-,19?,22-,23-/m0/s1
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PubMed
 1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50159165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r|
Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581851
PNG
(WO2022208262, Example 24)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 1.41n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535166
PNG
(WO2022013684, Example 18)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 1.55n/an/an/an/an/an/an/an/a


TBA

Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WD43SW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189154
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H33NO7/c1-6-19(27)26(4)17-11-16(22(29)31-5)24(2)9-7-15-23(30)33-18(14-8-10-32-13-14)12-25(15,3)21(24)20(17)28/h8,10,13,15-18,21H,6-7,9,11-12H2,1-5H3/t15-,16-,17-,18-,21-,24-,25-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581852
PNG
(WO2022208262, Example 25)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 1.76n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581846
PNG
(WO2022208262, Example 13)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 1.78n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581850
PNG
(WO2022208262, Example 23)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(c1)C(F)(F)F)C2(C)C |r|
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WIPO WO2022208262
 1.78n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 2.02n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581857
PNG
(WO2022208262, Example 30)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccccc1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 2.15n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581855
PNG
(WO2022208262, Example 28)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 2.15n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528185
PNG
(CHEMBL4573545)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C104H166N34O23/c1-10-55(7)81(105)97(158)128-68-36-38-79(142)121-51-75(93(154)123-57(9)85(146)124-64(18-12-40-117-101(109)110)88(149)132-72(46-53(3)4)90(151)125-65(19-13-41-118-102(111)112)86(147)130-70(83(107)144)48-58-24-30-61(139)31-25-58)135-95(156)77-22-16-44-137(77)99(160)69(129-98(159)82(106)56(8)11-2)37-39-80(143)122-52-76(136-96(157)78-23-17-45-138(78)100(68)161)94(155)134-74(50-60-28-34-63(141)35-29-60)92(153)127-67(21-15-43-120-104(115)116)89(150)133-73(47-54(5)6)91(152)126-66(20-14-42-119-103(113)114)87(148)131-71(84(108)145)49-59-26-32-62(140)33-27-59/h24-35,53-57,64-78,81-82,139-141H,10-23,36-52,105-106H2,1-9H3,(H2,107,144)(H2,108,145)(H,121,142)(H,122,143)(H,123,154)(H,124,146)(H,125,151)(H,126,152)(H,127,153)(H,128,158)(H,129,159)(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,155)(H,135,156)(H,136,157)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t55-,56-,57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,81-,82-/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189134
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@@H](NC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H33NO6/c1-13(2)25-17-10-16(21(27)29-5)23(3)8-6-15-22(28)31-18(14-7-9-30-12-14)11-24(15,4)20(23)19(17)26/h7,9,12-13,15-18,20,25H,6,8,10-11H2,1-5H3/t15-,16-,17+,18-,20-,23-,24-/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581858
PNG
(WO2022208262, Example 32)
Show SMILES CC[C@H]([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F |r|
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WIPO WO2022208262
 2.42n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 2.76n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581860
PNG
(WO2022208262, Example 8)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(F)F |r|
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WIPO WO2022208262
 2.87n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581842
PNG
(WO2022208262, Example 7)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C2(C)C)C(F)(F)F |r|
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WIPO WO2022208262
 2.88n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581859
PNG
(WO2022208262, Example 33)
Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C |r|
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WIPO WO2022208262
 3.04n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189162
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES COC(=O)[C@@H]1C[C@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C24H31NO7/c1-13(26)25(4)17-10-16(21(28)30-5)23(2)8-6-15-22(29)32-18(14-7-9-31-12-14)11-24(15,3)20(23)19(17)27/h7,9,12,15-18,20H,6,8,10-11H2,1-5H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50166715
PNG
((3S,4aR,6S,8R,8aR)-6-Carbamoyloxy-3-furan-3-yl-4a,...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)C2[C@@]1(C)CCC1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C22H27NO8/c1-21-6-4-12-19(26)30-15(11-5-7-29-10-11)9-22(12,2)17(21)16(24)14(31-20(23)27)8-13(21)18(25)28-3/h5,7,10,12-15,17H,4,6,8-9H2,1-3H3,(H2,23,27)/t12?,13-,14-,15-,17?,21-,22-/m0/s1
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 3.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581840
PNG
(WO2022208262, Example 3)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581863
PNG
(WO2022208262, Example 39)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581862
PNG
(WO2022208262, Example 38)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 4.12n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581864
PNG
(WO2022208262, Example 40)
Show SMILES CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 4.22n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50166724
PNG
((3S,4aR,6S,8R,8aR)-6-Butyryloxy-3-furan-3-yl-4a,8a...)
Show SMILES CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C25H32O8/c1-5-6-19(26)32-17-11-16(22(28)30-4)24(2)9-7-15-23(29)33-18(14-8-10-31-13-14)12-25(15,3)21(24)20(17)27/h8,10,13,15-18,21H,5-7,9,11-12H2,1-4H3/t15?,16-,17-,18-,21?,24-,25-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189138
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-(butyryloxy)...)
Show SMILES CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C25H32O8/c1-5-6-19(26)32-17-11-16(22(28)30-4)24(2)9-7-15-23(29)33-18(14-8-10-31-13-14)12-25(15,3)21(24)20(17)27/h8,10,13,15-18,21H,5-7,9,11-12H2,1-4H3/t15-,16-,17-,18-,21-,24-,25-/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581865
PNG
(WO2022208262, Example 41)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCC(C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C(F)(F)F |r|
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WIPO WO2022208262
 5.45n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535159
PNG
(WO2022013684, Example 14)
Show SMILES CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022013684
 6.02n/an/an/an/an/an/an/an/a


TBA

Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535160
PNG
(WO2022013684, Example 15)
Show SMILES CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022013684
 6.14n/an/an/an/an/an/an/an/a


TBA

Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581849
PNG
(WO2022208262, Example 4)
Show SMILES CC(C)[C@H](NS(=O)(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 6.34n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 4


(Homo sapiens (Human))		BDBM50528183
PNG
(CHEMBL4540843)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C185H287N53O54S2/c1-20-92(10)144(175(286)228-125(84-137(190)248)164(275)215-115(64-75-294-19)159(270)222-121(78-90(6)7)167(278)232-145(98(16)239)176(287)219-116(33-24-68-203-185(198)199)178(289)236-71-27-36-131(236)170(281)216-110(32-23-67-202-184(196)197)154(265)220-118(147(191)258)79-100-39-47-104(241)48-40-100)231-168(279)123(81-102-43-51-106(243)52-44-102)225-155(266)109(31-22-66-201-183(194)195)211-153(264)108(30-21-65-200-182(192)193)212-162(273)119(76-88(2)3)223-166(277)127(86-142(256)257)221-150(261)95(13)205-148(259)94(12)207-160(271)122(80-101-41-49-105(242)50-42-101)224-158(269)111(55-59-134(187)245)210-149(260)96(14)206-152(263)114(63-74-293-18)214-156(267)112(56-60-135(188)246)213-157(268)113(57-61-139(250)251)217-171(282)132-37-29-73-238(132)181(292)146(99(17)240)233-151(262)97(15)208-161(272)124(83-136(189)247)226-165(276)126(85-141(254)255)209-138(249)87-204-169(280)129-34-25-70-235(129)180(291)128(82-103-45-53-107(244)54-46-103)229-174(285)143(91(8)9)230-173(284)133-38-28-72-237(133)179(290)117(58-62-140(252)253)218-163(274)120(77-89(4)5)227-172(283)130-35-26-69-234(130)177(288)93(11)186/h39-54,88-99,108-133,143-146,239-244H,20-38,55-87,186H2,1-19H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,248)(H2,191,258)(H,204,280)(H,205,259)(H,206,263)(H,207,271)(H,208,272)(H,209,249)(H,210,260)(H,211,264)(H,212,273)(H,213,268)(H,214,267)(H,215,275)(H,216,281)(H,217,282)(H,218,274)(H,219,287)(H,220,265)(H,221,261)(H,222,270)(H,223,277)(H,224,269)(H,225,266)(H,226,276)(H,227,283)(H,228,286)(H,229,285)(H,230,284)(H,231,279)(H,232,278)(H,233,262)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t92-,93-,94-,95-,96-,97-,98+,99+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-/m0/s1
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 6.5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y4R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189142
PNG
((2S,4aR,6aR,7R,9R,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)N(C)[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C25H33NO7/c1-6-19(27)26(4)17-11-16(22(29)31-5)24(2)9-7-15-23(30)33-18(14-8-10-32-13-14)12-25(15,3)21(24)20(17)28/h8,10,13,15-18,21H,6-7,9,11-12H2,1-5H3/t15-,16-,17+,18-,21-,24-,25-/m0/s1
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 6.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581866
PNG
(WO2022208262, Example 42)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 7.05n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50166729
PNG
((3S,4aR,6S,8R,8aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17-,20?,23-,24-/m0/s1
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 7.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50170672
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 2-(furan-3-yl)...)
Show SMILES CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 |r|
Show InChI InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,20-,23-,24-/m0/s1
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 7.20n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535126
PNG
((1R,2S,5S)-6,6-Dimethyl-3-[N-(methylsulfonyl)-L-va...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(cccc3s1)C(F)(F)F)C2(C)C |r|
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WIPO WO2022013684
 7.74n/an/an/an/an/an/an/an/a


TBA

Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581867
PNG
(WO2022208262, Example 48)
Show SMILES CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(=O)NC1=O)C(=O)COc1ccccc1F)C2(C)C |r|
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MMDB

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UniChem
WIPO WO2022208262
 7.87n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50189165
PNG
((2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-ethoxy-2-(fu...)
Show SMILES CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O7/c1-5-29-16-10-15(20(25)27-4)22(2)8-6-14-21(26)30-17(13-7-9-28-12-13)11-23(14,3)19(22)18(16)24/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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PubMed
 7.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells

Bioorg Med Chem Lett 16: 4679-85 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.093
BindingDB Entry DOI: 10.7270/Q2GX4B55
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50166723
PNG
((3S,4aR,6S,8R,8aR)-6-Ethoxy-3-furan-3-yl-4a,8a-dim...)
Show SMILES CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O7/c1-5-29-16-10-15(20(25)27-4)22(2)8-6-14-21(26)30-17(13-7-9-28-12-13)11-23(14,3)19(22)18(16)24/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17-,19?,22-,23-/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 expressed in chinese hamster ovary cells

Bioorg Med Chem Lett 15: 2761-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.113
BindingDB Entry DOI: 10.7270/Q2TD9Z3J
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))		BDBM50528184
PNG
(CHEMBL4534028)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NCC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C112H174N34O24/c1-9-61(7)89(113)105(167)137-77-39-41-87(151)125-49-43-76(98(160)144-84(58-66-29-37-70(150)38-30-66)102(164)134-74(20-14-48-130-112(123)124)96(158)142-82(54-60(5)6)100(162)132-72(18-12-46-128-110(119)120)94(156)140-80(92(116)154)56-64-25-33-68(148)34-26-64)136-104(166)86-22-16-52-146(86)108(170)78(138-106(168)90(114)62(8)10-2)40-42-88(152)126-50-44-75(135-103(165)85-21-15-51-145(85)107(77)169)97(159)143-83(57-65-27-35-69(149)36-28-65)101(163)133-73(19-13-47-129-111(121)122)95(157)141-81(53-59(3)4)99(161)131-71(17-11-45-127-109(117)118)93(155)139-79(91(115)153)55-63-23-31-67(147)32-24-63/h23-38,59-62,71-86,89-90,147-150H,9-22,39-58,113-114H2,1-8H3,(H2,115,153)(H2,116,154)(H,125,151)(H,126,152)(H,131,161)(H,132,162)(H,133,163)(H,134,164)(H,135,165)(H,136,166)(H,137,167)(H,138,168)(H,139,155)(H,140,156)(H,141,157)(H,142,158)(H,143,159)(H,144,160)(H4,117,118,127)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)/t61-,62-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,89-,90-/m0/s1
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 8.10n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by ...

J Med Chem 63: 5274-5286 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00027
BindingDB Entry DOI: 10.7270/Q2RB782R
More data for this
Ligand-Target Pair
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