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Compile Data Set for Download or QSAR

Found 3821 hits with Last Name = 'gui' and Initial = 'c'   
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
Metallothionein-2


(Human)		BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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 0.0420n/an/an/an/an/an/an/an/a



ACHÉ LABORATÓRIOS FARMACÊUTICOS S.A.

US Patent


Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

US Patent US10781182 (2020)


BindingDB Entry DOI: 10.7270/Q2JH3Q7Q
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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 0.0420n/an/an/an/an/an/an/an/a


TBA

Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24Q7Z44
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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 0.120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))		BDBM50032698
PNG
(CHEMBL3354676 | N-0130)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H46N12O5S/c34-20(10-6-16-40-32(36)37)28(48)43-23(14-15-26(35)46)29(49)44-24(18-19-8-2-1-3-9-19)30(50)42-22(12-7-17-41-33(38)39)27(47)31-45-21-11-4-5-13-25(21)51-31/h1-5,8-9,11,13,20,22-24H,6-7,10,12,14-18,34H2,(H2,35,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-/m0/s1
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 0.130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50163152
PNG
(1-Oxazolo[4,5-b]pyridin-2-yl-octadec-9-yn-1-one | ...)
Show SMILES CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1
Show InChI InChI=1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3
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 0.140n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli

J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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 0.180n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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 0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24Q7Z44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50035179
PNG
(Agomelatine | CHEMBL10878 | N-[2-(7-Methoxy-naphth...)
Show SMILES COc1ccc2cccc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
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 0.200n/an/an/an/an/an/an/an/a



ACHÉ LABORATÓRIOS FARMACÊUTICOS S.A.

US Patent


Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

US Patent US10781182 (2020)


BindingDB Entry DOI: 10.7270/Q2JH3Q7Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202918
PNG
((S)-N-(2-fluoro-3-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1c(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cccc1C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-38-31(15-10-18-33(38)43(45,46)47)27-48-40(54)35(21-22-37(53)50-25-23-49(24-26-50)32-16-8-3-9-17-32)51-34(20-19-29-11-4-1-5-12-29)39(41(51)55)52-36(28-57-42(52)56)30-13-6-2-7-14-30/h1-2,4-7,10-15,18-20,32,34-36,39H,3,8-9,16-17,21-28H2,(H,48,54)/b20-19+/t34-,35+,36-,39+/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50469544
PNG
(CHEMBL4281963)
Show SMILES COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |r|
Show InChI InChI=1S/C54H76N16O12/c1-82-35-20-15-33(16-21-35)29-39(64-45(74)24-17-31-13-18-34(71)19-14-31)48(77)68-40(28-32-8-3-2-4-9-32)49(78)66-37(22-23-43(55)72)47(76)69-41(30-44(56)73)50(79)67-38(11-6-26-63-54(60)61)52(81)70-27-7-12-42(70)51(80)65-36(46(57)75)10-5-25-62-53(58)59/h2-4,8-9,13-16,18-21,36-42,71H,5-7,10-12,17,22-30H2,1H3,(H2,55,72)(H2,56,73)(H2,57,75)(H,64,74)(H,65,80)(H,66,78)(H,67,79)(H,68,77)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39+,40-,41-,42-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis

J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))		BDBM50054764
PNG
((E)-3-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-...)
Show SMILES COc1ccc(CNC(=O)\C=C\c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
Show InChI InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
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 0.200n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells.

J Med Chem 39: 4717-26 (1997)


Article DOI: 10.1021/jm9604890
BindingDB Entry DOI: 10.7270/Q2R210GS
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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 0.200n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli

J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50575514
PNG
(CHEMBL4852440)
Show SMILES CCOc1nc2ccc3OCCc3c2n1CCNC(C)=O
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 0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202900
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)33-16-10-13-31(27-33)28-47-40(53)36(21-22-38(52)49-25-23-48(24-26-49)34-17-8-3-9-18-34)50-35(20-19-30-11-4-1-5-12-30)39(41(50)54)51-37(29-56-42(51)55)32-14-6-2-7-15-32/h1-2,4-7,10-16,19-20,27,34-37,39H,3,8-9,17-18,21-26,28-29H2,(H,47,53)/b20-19+/t35-,36+,37-,39+/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))		BDBM23316
PNG
(7-phenyl-1-{pyrido[2,3-d][1,3]oxazol-2-yl}heptan-1...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C19H20N2O2/c22-16(19-21-18-17(23-19)13-8-14-20-18)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
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 0.280n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli

J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50575516
PNG
(CHEMBL4874954)
Show SMILES CCCC(=O)NCCn1c(OCC)nc2ccc(OC)cc12
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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))		BDBM50054764
PNG
((E)-3-[3-(2-Dimethylamino-ethyl)-1H-indol-5-yl]-N-...)
Show SMILES COc1ccc(CNC(=O)\C=C\c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
Show InChI InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
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 0.300n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells.

J Med Chem 39: 4717-26 (1997)


Article DOI: 10.1021/jm9604890
BindingDB Entry DOI: 10.7270/Q2R210GS
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202920
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50374645
PNG
(CHEMBL272939)
Show SMILES CCOCO[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/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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 0.320n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells

Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575514
PNG
(CHEMBL4852440)
Show SMILES CCOc1nc2ccc3OCCc3c2n1CCNC(C)=O
PDB

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 0.340n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50032698
PNG
(CHEMBL3354676 | N-0130)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C33H46N12O5S/c34-20(10-6-16-40-32(36)37)28(48)43-23(14-15-26(35)46)29(49)44-24(18-19-8-2-1-3-9-19)30(50)42-22(12-7-17-41-33(38)39)27(47)31-45-21-11-4-5-13-25(21)51-31/h1-5,8-9,11,13,20,22-24H,6-7,10,12,14-18,34H2,(H2,35,46)(H,42,50)(H,43,48)(H,44,49)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-/m0/s1
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 0.380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202882
PNG
((S)-N-(2,3-dichlorobenzyl)-5-(4-cyclohexylpiperazi...)
Show SMILES Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1Cl
Show InChI InChI=1S/C42H47Cl2N5O5/c43-33-18-10-15-31(38(33)44)27-45-40(51)35(21-22-37(50)47-25-23-46(24-26-47)32-16-8-3-9-17-32)48-34(20-19-29-11-4-1-5-12-29)39(41(48)52)49-36(28-54-42(49)53)30-13-6-2-7-14-30/h1-2,4-7,10-15,18-20,32,34-36,39H,3,8-9,16-17,21-28H2,(H,45,51)/b20-19+/t34-,35+,36-,39+/m1/s1
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 0.380n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM50575513
PNG
(CHEMBL4873903)
Show SMILES COc1nc2ccc3OCCc3c2n1CCNC(C)=O
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 0.380n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575516
PNG
(CHEMBL4874954)
Show SMILES CCCC(=O)NCCn1c(OCC)nc2ccc(OC)cc12
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 0.390n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50469541
PNG
(CHEMBL4289837)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-2-[#6][Se;v2][#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](-[#7])=O)cc1 |r|
Show InChI InChI=1S/C53H74N16O12Se/c1-81-34-18-13-32(14-19-34)26-38(63-44(73)22-15-30-11-16-33(70)17-12-30)47(76)67-39(25-31-7-3-2-4-8-31)48(77)65-36(20-21-42(54)71)46(75)68-40(27-43(55)72)49(78)66-37(10-6-24-62-53(59)60)51(80)69-29-82-28-41(69)50(79)64-35(45(56)74)9-5-23-61-52(57)58/h2-4,7-8,11-14,16-19,35-41,70H,5-6,9-10,15,20-29H2,1H3,(H2,54,71)(H2,55,72)(H2,56,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis

J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine

Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50169772
PNG
((3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymeth...)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)C2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonistic activity against human k-opioid receptor using [3H]diprenorphine

Bioorg Med Chem Lett 15: 3744-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.048
BindingDB Entry DOI: 10.7270/Q2MS3THX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202902
PNG
((S)-N-(2-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1ccc(cc1CNC(=O)[C@H](CCC(=O)N1CCN(CC1)C1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-34-18-17-32(43(45,46)47)26-31(34)27-48-40(54)36(20-21-38(53)50-24-22-49(23-25-50)33-14-8-3-9-15-33)51-35(19-16-29-10-4-1-5-11-29)39(41(51)55)52-37(28-57-42(52)56)30-12-6-2-7-13-30/h1-2,4-7,10-13,16-19,26,33,35-37,39H,3,8-9,14-15,20-25,27-28H2,(H,48,54)/b19-16+/t35-,36+,37-,39+/m1/s1
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 0.410n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575511
PNG
(CHEMBL4859677)
Show SMILES CCOc1nc2ccc(OC)cc2n1CCNC(C)=O
PDB

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 0.420n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202873
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-(4-(cyclohexyl...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C44H50F3N5O5/c45-44(46,47)35-18-10-15-33(27-35)28-48-41(54)37(21-22-39(53)50-25-23-49(24-26-50)29-32-13-6-2-7-14-32)51-36(20-19-31-11-4-1-5-12-31)40(42(51)55)52-38(30-57-43(52)56)34-16-8-3-9-17-34/h1,3-5,8-12,15-20,27,32,36-38,40H,2,6-7,13-14,21-26,28-30H2,(H,48,54)/b20-19+/t36-,37+,38-,40+/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202916
PNG
((S)-N-(3-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cy...)
Show SMILES Fc1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cc(c1)C(F)(F)F
Show InChI InChI=1S/C43H47F4N5O5/c44-33-25-30(24-32(26-33)43(45,46)47)27-48-40(54)36(18-19-38(53)50-22-20-49(21-23-50)34-14-8-3-9-15-34)51-35(17-16-29-10-4-1-5-11-29)39(41(51)55)52-37(28-57-42(52)56)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,48,54)/b17-16+/t35-,36+,37-,39+/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Transmembrane protease serine 6


(Homo sapiens (Human))		BDBM525153
PNG
(Ac-QFR-kbt | N-0386 | US10988505, Example 3)
Show SMILES CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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 0.510n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM525256
PNG
((H)Arg-Glu-Phe-Arg-kbt | N-0438)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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 0.520n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50114031
PNG
((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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 0.530n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis

J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM525152
PNG
(Ms-QFR-kbt | N-0385 | US10988505, Example 2)
Show SMILES CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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 0.570n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM525153
PNG
(Ac-QFR-kbt | N-0386 | US10988505, Example 3)
Show SMILES CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1 |r|
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Vero E6 cells were transfected with mock (pcDNA3.1), TMPRSS2 (pcDNA3.1/TMPRSS2 Uniprot: O15393-1), or TMPRSS2-S441A (pcDNA3.1/TMPRSS2-S441A) using Li...

Citation and Details

Article DOI: 10.1038/s41586-022-04661-w
BindingDB Entry DOI: 10.7270/Q2NP27M4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50374634
PNG
(CHEMBL258098)
Show SMILES COCO[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/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells

Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50362873
PNG
(CHEMBL1940587)
Show SMILES C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2cccc(F)c2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C42H48FN5O5/c1-29(31-13-5-2-6-14-31)44-40(50)36(27-38(49)46-24-20-34(21-25-46)45-22-9-4-10-23-45)47-35(19-18-30-12-11-17-33(43)26-30)39(41(47)51)48-37(28-53-42(48)52)32-15-7-3-8-16-32/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,44,50)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
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 0.610n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Displacement of [3H]arginine-vasopressin from human Vasopressin V1a receptor after 30 mins by liquid scintillation counter

Bioorg Med Chem 20: 1337-45 (2012)


Article DOI: 10.1016/j.bmc.2011.12.013
BindingDB Entry DOI: 10.7270/Q2KD1ZCX
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575513
PNG
(CHEMBL4873903)
Show SMILES COc1nc2ccc3OCCc3c2n1CCNC(C)=O
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 0.610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50362871
PNG
(CHEMBL1940588)
Show SMILES C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2cccc(C)c2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C43H51N5O5/c1-30-13-12-14-32(27-30)19-20-36-40(48-38(29-53-43(48)52)34-17-8-4-9-18-34)42(51)47(36)37(41(50)44-31(2)33-15-6-3-7-16-33)28-39(49)46-25-21-35(22-26-46)45-23-10-5-11-24-45/h3-4,6-9,12-20,27,31,35-38,40H,5,10-11,21-26,28-29H2,1-2H3,(H,44,50)/b20-19+/t31-,36-,37-,38-,40+/m1/s1
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 0.630n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Displacement of [3H]arginine-vasopressin from human Vasopressin V1a receptor after 30 mins by liquid scintillation counter

Bioorg Med Chem 20: 1337-45 (2012)


Article DOI: 10.1016/j.bmc.2011.12.013
BindingDB Entry DOI: 10.7270/Q2KD1ZCX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202860
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES CN(Cc1cccc(c1)C(F)(F)F)C(=O)[C@@H](CC(=O)N1CCC(CC1)N1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C43H48F3N5O5/c1-47(28-31-14-11-17-33(26-31)43(44,45)46)40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(29-56-42(51)55)32-15-7-3-8-16-32/h2-3,5-8,11-19,26,34-37,39H,4,9-10,20-25,27-29H2,1H3/b19-18+/t35-,36-,37-,39+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202871
PNG
((S)-N-(3-chlorobenzyl)-5-(4-cyclohexylpiperazin-1-...)
Show SMILES Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H48ClN5O5/c43-33-16-10-13-31(27-33)28-44-40(50)36(21-22-38(49)46-25-23-45(24-26-46)34-17-8-3-9-18-34)47-35(20-19-30-11-4-1-5-12-30)39(41(47)51)48-37(29-53-42(48)52)32-14-6-2-7-15-32/h1-2,4-7,10-16,19-20,27,34-37,39H,3,8-9,17-18,21-26,28-29H2,(H,44,50)/b20-19+/t35-,36+,37-,39+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50469540
PNG
(CHEMBL4294901)
Show SMILES [#7]-[#6@H]-1-[#6][Se;v2][Se;v2][#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H65N15O12Se2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis

J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM50575517
PNG
(CHEMBL4869463)
Show SMILES CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CC1
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 0.710n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50469544
PNG
(CHEMBL4281963)
Show SMILES COc1ccc(C[C@@H](NC(=O)CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |r|
Show InChI InChI=1S/C54H76N16O12/c1-82-35-20-15-33(16-21-35)29-39(64-45(74)24-17-31-13-18-34(71)19-14-31)48(77)68-40(28-32-8-3-2-4-9-32)49(78)66-37(22-23-43(55)72)47(76)69-41(30-44(56)73)50(79)67-38(11-6-26-63-54(60)61)52(81)70-27-7-12-42(70)51(80)65-36(46(57)75)10-5-25-62-53(58)59/h2-4,8-9,13-16,18-21,36-42,71H,5-7,10-12,17,22-30H2,1H3,(H2,55,72)(H2,56,73)(H2,57,75)(H,64,74)(H,65,80)(H,66,78)(H,67,79)(H,68,77)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39+,40-,41-,42-/m0/s1
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 0.800n/an/an/an/an/an/an/an/a



University of Montpellier

Curated by ChEMBL


Assay Description
Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis

J Med Chem 61: 10173-10184 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01320
BindingDB Entry DOI: 10.7270/Q2J105V6
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM463447
PNG
(US10781182, Compound IA2-143 | US11091445, Compoun...)
Show SMILES COc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
Show InChI InChI=1S/C13H16ClN3O3/c1-8(18)15-4-5-17-11-7-12(19-2)9(14)6-10(11)16-13(17)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)
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 0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24Q7Z44
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))		BDBM463447
PNG
(US10781182, Compound IA2-143 | US11091445, Compoun...)
Show SMILES COc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
Show InChI InChI=1S/C13H16ClN3O3/c1-8(18)15-4-5-17-11-7-12(19-2)9(14)6-10(11)16-13(17)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)
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 0.800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00627
BindingDB Entry DOI: 10.7270/Q2Z03CZJ
More data for this
Ligand-Target Pair
Metallothionein-2


(Human)		BDBM463447
PNG
(US10781182, Compound IA2-143 | US11091445, Compoun...)
Show SMILES COc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
Show InChI InChI=1S/C13H16ClN3O3/c1-8(18)15-4-5-17-11-7-12(19-2)9(14)6-10(11)16-13(17)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)
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 0.800n/an/an/an/an/an/an/an/a



ACHÉ LABORATÓRIOS FARMACÊUTICOS S.A.

US Patent


Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

US Patent US10781182 (2020)


BindingDB Entry DOI: 10.7270/Q2JH3Q7Q
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50202877
PNG
((S)-N-(3,5-difluorobenzyl)-5-(4-cyclohexylpiperazi...)
Show SMILES Fc1cc(F)cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C42H47F2N5O5/c43-32-24-30(25-33(44)26-32)27-45-40(51)36(18-19-38(50)47-22-20-46(21-23-47)34-14-8-3-9-15-34)48-35(17-16-29-10-4-1-5-11-29)39(41(48)52)49-37(28-54-42(49)53)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-17,24-26,34-37,39H,3,8-9,14-15,18-23,27-28H2,(H,45,51)/b17-16+/t35-,36+,37-,39+/m1/s1
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 0.820n/an/an/an/an/an/an/an/a



Lehigh University

Curated by ChEMBL


Assay Description
Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells

Bioorg Med Chem 15: 2054-80 (2007)


Article DOI: 10.1016/j.bmc.2006.12.031
BindingDB Entry DOI: 10.7270/Q2GX4B6M
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))		BDBM463444
PNG
(US10781182, Compound IA2-121 | US11091445, Compoun...)
Show SMILES CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
Show InChI InChI=1S/C14H18ClN3O3/c1-4-21-14-17-11-7-10(15)13(20-3)8-12(11)18(14)6-5-16-9(2)19/h7-8H,4-6H2,1-3H3,(H,16,19)
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 0.880n/an/an/an/an/an/an/an/a


TBA

Assay Description
The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of th...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24Q7Z44
More data for this
Ligand-Target Pair
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