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Compile Data Set for Download or QSAR

Found 2473 hits with Last Name = 'brun' 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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.0380n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase


Bioorg Med Chem Lett 9: 1463-8 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075807
PNG
(1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-...)
Show SMILES Ic1ccc(CCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc34)CC2)cc1
Show InChI InChI=1S/C38H49IN4O2/c39-33-17-15-32(16-18-33)21-28-42-26-19-31(20-27-42)10-8-25-43-35-13-7-14-36(44-29-9-24-41-22-5-2-6-23-41)38(35)40-37(43)30-45-34-11-3-1-4-12-34/h1,3-4,7,11-18,31H,2,5-6,8-10,19-30H2
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0.0520n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075796
PNG
(2-Phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1-{3-...)
Show SMILES C(COc1cccc2n(CCCC3CCN(CCCN4CCCCC4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C38H57N5O2/c1-4-15-34(16-5-1)45-32-37-39-38-35(17-10-18-36(38)44-31-13-27-41-23-8-3-9-24-41)43(37)28-11-14-33-19-29-42(30-20-33)26-12-25-40-21-6-2-7-22-40/h1,4-5,10,15-18,33H,2-3,6-9,11-14,19-32H2
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0.106n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50077798
PNG
(2-{4-[(3-Carboxy-propyl)-(2,4-diamino-pteridin-6-y...)
Show SMILES Nc1nc(N)c2nc(CN(CCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C23H26N8O7/c24-19-18-20(30-23(25)29-19)26-10-13(27-18)11-31(9-1-2-16(32)33)14-5-3-12(4-6-14)21(36)28-15(22(37)38)7-8-17(34)35/h3-6,10,15H,1-2,7-9,11H2,(H,28,36)(H,32,33)(H,34,35)(H,37,38)(H4,24,25,26,29,30)
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0.107n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase


Bioorg Med Chem Lett 9: 1463-8 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075811
PNG
(3-(4-{3-[2-Phenoxymethyl-4-(3-piperidin-1-yl-propo...)
Show SMILES O=C(CCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc23)CC1)c1ccccc1
Show InChI InChI=1S/C39H50N4O3/c44-36(33-14-4-1-5-15-33)22-29-42-27-20-32(21-28-42)13-11-26-43-35-18-10-19-37(45-30-12-25-41-23-8-3-9-24-41)39(35)40-38(43)31-46-34-16-6-2-7-17-34/h1-2,4-7,10,14-19,32H,3,8-9,11-13,20-31H2
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0.112n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50077796
PNG
(2-{4-[(4-Carboxy-butyl)-(2,4-diamino-pteridin-6-yl...)
Show SMILES Nc1nc(N)c2nc(CN(CCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C24H28N8O7/c25-20-19-21(31-24(26)30-20)27-11-14(28-19)12-32(10-2-1-3-17(33)34)15-6-4-13(5-7-15)22(37)29-16(23(38)39)8-9-18(35)36/h4-7,11,16H,1-3,8-10,12H2,(H,29,37)(H,33,34)(H,35,36)(H,38,39)(H4,25,26,27,30,31)
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0.131n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase


Bioorg Med Chem Lett 9: 1463-8 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075803
PNG
(4-(4-{3-[2-Phenoxymethyl-4-(3-piperidin-1-yl-propo...)
Show SMILES O=C(CCCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc23)CC1)c1ccccc1
Show InChI InChI=1S/C40H52N4O3/c45-37(34-15-4-1-5-16-34)20-12-26-43-29-22-33(23-30-43)14-11-28-44-36-19-10-21-38(46-31-13-27-42-24-8-3-9-25-42)40(36)41-39(44)32-47-35-17-6-2-7-18-35/h1-2,4-7,10,15-19,21,33H,3,8-9,11-14,20,22-32H2
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0.132n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.179n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase in humans


Bioorg Med Chem Lett 9: 1463-8 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50077799
PNG
(2-{4-[(5-Carboxy-pentyl)-(2,4-diamino-pteridin-6-y...)
Show SMILES Nc1nc(N)c2nc(CN(CCCCCC(O)=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C25H30N8O7/c26-21-20-22(32-25(27)31-21)28-12-15(29-20)13-33(11-3-1-2-4-18(34)35)16-7-5-14(6-8-16)23(38)30-17(24(39)40)9-10-19(36)37/h5-8,12,17H,1-4,9-11,13H2,(H,30,38)(H,34,35)(H,36,37)(H,39,40)(H4,26,27,28,31,32)
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0.183n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi dihydrofolate reductase


Bioorg Med Chem Lett 9: 1463-8 (1999)


BindingDB Entry DOI: 10.7270/Q2BZ657V
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075812
PNG
(2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piper...)
Show SMILES C(COc1cccc2n(CCCC3CCN(C\C=C/c4ccccc4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C39H50N4O2/c1-4-14-33(15-5-1)16-11-26-42-29-22-34(23-30-42)17-12-28-43-36-20-10-21-37(44-31-13-27-41-24-8-3-9-25-41)39(36)40-38(43)32-45-35-18-6-2-7-19-35/h1-2,4-7,10-11,14-16,18-21,34H,3,8-9,12-13,17,22-32H2/b16-11-
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0.183n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075809
PNG
(1-[3-(1-Phenethyl-piperidin-4-yl)-propyl]-2-phenox...)
Show SMILES C(COc1cccc2n(CCCC3CCN(CCc4ccccc4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C38H50N4O2/c1-4-13-32(14-5-1)20-27-41-28-21-33(22-29-41)15-11-26-42-35-18-10-19-36(43-30-12-25-40-23-8-3-9-24-40)38(35)39-37(42)31-44-34-16-6-2-7-17-34/h1-2,4-7,10,13-14,16-19,33H,3,8-9,11-12,15,20-31H2
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0.191n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452573
PNG
(CHEMBL3038260)
Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:9:6:5:3.2|
Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10-,11+,13+,14+,17+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075797
PNG
(1-{3-[1-(2-Cyclohexyl-ethyl)-piperidin-4-yl]-propy...)
Show SMILES C(COc1cccc2n(CCCC3CCN(CCC4CCCCC4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C38H56N4O2/c1-4-13-32(14-5-1)20-27-41-28-21-33(22-29-41)15-11-26-42-35-18-10-19-36(43-30-12-25-40-23-8-3-9-24-40)38(35)39-37(42)31-44-34-16-6-2-7-17-34/h2,6-7,10,16-19,32-33H,1,3-5,8-9,11-15,20-31H2
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0.285n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075806
PNG
(1-{3-[1-(3-Methyl-butyl)-piperidin-4-yl]-propyl}-2...)
Show SMILES CC(C)CCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc23)CC1
Show InChI InChI=1S/C35H52N4O2/c1-29(2)17-24-38-25-18-30(19-26-38)12-10-23-39-32-15-9-16-33(40-27-11-22-37-20-7-4-8-21-37)35(32)36-34(39)28-41-31-13-5-3-6-14-31/h3,5-6,9,13-16,29-30H,4,7-8,10-12,17-28H2,1-2H3
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0.290n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452575
PNG
(CHEMBL2112182)
Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9?,10+,11-,13-,14-,17-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075802
PNG
(4-[2-(4-{3-[2-Phenoxymethyl-4-(3-piperidin-1-yl-pr...)
Show SMILES Oc1ccc(CCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc34)CC2)cc1
Show InChI InChI=1S/C38H50N4O3/c43-33-17-15-32(16-18-33)21-28-41-26-19-31(20-27-41)10-8-25-42-35-13-7-14-36(44-29-9-24-40-22-5-2-6-23-40)38(35)39-37(42)30-45-34-11-3-1-4-12-34/h1,3-4,7,11-18,31,43H,2,5-6,8-10,19-30H2
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0.313n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075799
PNG
(2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidi...)
Show SMILES C(COc1cccc2n(CCCC3CCN(CCCc4ccccc4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C39H52N4O2/c1-4-14-33(15-5-1)16-11-26-42-29-22-34(23-30-42)17-12-28-43-36-20-10-21-37(44-31-13-27-41-24-8-3-9-25-41)39(36)40-38(43)32-45-35-18-6-2-7-19-35/h1-2,4-7,10,14-15,18-21,34H,3,8-9,11-13,16-17,22-32H2
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0.361n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075798
PNG
(1-[3-(1-Cyclohexylmethyl-piperidin-4-yl)-propyl]-2...)
Show SMILES C(COc1cccc2n(CCCC3CCN(CC4CCCCC4)CC3)c(COc3ccccc3)nc12)CN1CCCCC1
Show InChI InChI=1S/C37H54N4O2/c1-4-13-32(14-5-1)29-40-26-20-31(21-27-40)15-11-25-41-34-18-10-19-35(42-28-12-24-39-22-8-3-9-23-39)37(34)38-36(41)30-43-33-16-6-2-7-17-33/h2,6-7,10,16-19,31-32H,1,3-5,8-9,11-15,20-30H2
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0.393n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50367846
PNG
(CHEMBL3038256)
Show SMILES [H][C@]12CCC(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:8:6:5:3.2|
Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10?,11+,13+,14+,17+/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50267577
PNG
(CHEMBL489640 | N6-((+/-)-endo-norborn-2-yl)adenosi...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21|
Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50085672
PNG
((2R,3R,4S,5R)-2-(6-Amino-2-cyclopentylamino-purin-...)
Show SMILES Nc1nc(NC2CCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O4/c16-12-9-13(20-15(19-12)18-7-3-1-2-4-7)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H3,16,18,19,20)/t8-,10-,11-,14-/m1/s1
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0.589n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyclohexyladenosine displacement.


J Med Chem 31: 1282-5 (1988)


BindingDB Entry DOI: 10.7270/Q2KK9CCN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor on rat whole brain membrane using [3H]N6-cyclohexyladenosine


J Med Chem 31: 271-3 (1988)


BindingDB Entry DOI: 10.7270/Q23R0TFW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of rat whole brain membranes.


J Med Chem 32: 1667-73 (1989)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BR8SS5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain


J Med Chem 28: 1383-4 (1985)


BindingDB Entry DOI: 10.7270/Q2GH9JHW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM25400
PNG
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
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))
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075795
PNG
(1-[3-(1-But-3-enyl-piperidin-4-yl)-propyl]-2-pheno...)
Show SMILES C=CCCN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc23)CC1
Show InChI InChI=1S/C34H48N4O2/c1-2-3-20-37-25-18-29(19-26-37)13-11-24-38-31-16-10-17-32(39-27-12-23-36-21-8-5-9-22-36)34(31)35-33(38)28-40-30-14-6-4-7-15-30/h2,4,6-7,10,14-17,29H,1,3,5,8-9,11-13,18-28H2
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0.707n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50267393
PNG
(CHEMBL477444 | N6-Cyclopentyl-9H-(5-chloro-5-deoxy...)
Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20ClN5O3/c16-5-9-11(22)12(23)15(24-9)21-7-19-10-13(17-6-18-14(10)21)20-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1
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0.720n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075808
PNG
(2-[1,4']Bipiperidinyl-1'-yl-1-[2-(4-chloro-phenoxy...)
Show SMILES Clc1ccc(OCc2c(C(=O)CN3CCC(CC3)N3CCCCC3)c3ccccc3n2CCCC2CCCNC2)cc1
Show InChI InChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2
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0.75n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50060725
PNG
(2-[1,4']Bipiperidinyl-1'-yl-1-[2-(4-chloro-phenoxy...)
Show SMILES Clc1ccc(OCc2c(C(=O)CN3CCC(CC3)N3CCCCC3)c3ccccc3n2CCC[C@@H]2CCCNC2)cc1
Show InChI InChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2/t27-/m0/s1
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0.75n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells


J Med Chem 40: 3712-4 (1997)


Article DOI: 10.1021/jm970512x
BindingDB Entry DOI: 10.7270/Q2HQ3Z1P
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50060725
PNG
(2-[1,4']Bipiperidinyl-1'-yl-1-[2-(4-chloro-phenoxy...)
Show SMILES Clc1ccc(OCc2c(C(=O)CN3CCC(CC3)N3CCCCC3)c3ccccc3n2CCC[C@@H]2CCCNC2)cc1
Show InChI InChI=1S/C35H47ClN4O2/c36-28-12-14-30(15-13-28)42-26-33-35(34(41)25-38-22-16-29(17-23-38)39-19-4-1-5-20-39)31-10-2-3-11-32(31)40(33)21-7-9-27-8-6-18-37-24-27/h2-3,10-15,27,29,37H,1,4-9,16-26H2/t27-/m0/s1
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0.75n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY


J Med Chem 41: 2709-19 (1998)


Article DOI: 10.1021/jm9706630
BindingDB Entry DOI: 10.7270/Q2TD9WGN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452201
PNG
(CHEMBL569275)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC3)ncnc12 |r|
Show InChI InChI=1S/C14H19N5O4/c20-4-8-10(21)11(22)14(23-8)19-6-17-9-12(15-5-16-13(9)19)18-7-2-1-3-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t8-,10-,11-,14-/m1/s1
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0.777n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain


J Med Chem 28: 1383-4 (1985)


BindingDB Entry DOI: 10.7270/Q2GH9JHW
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50075804
PNG
(1-[3-(1-Isobutyl-piperidin-4-yl)-propyl]-2-phenoxy...)
Show SMILES CC(C)CN1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc23)CC1
Show InChI InChI=1S/C34H50N4O2/c1-28(2)26-37-23-17-29(18-24-37)12-10-22-38-31-15-9-16-32(39-25-11-21-36-19-7-4-8-20-36)34(31)35-33(38)27-40-30-13-5-3-6-14-30/h3,5-6,9,13-16,28-29H,4,7-8,10-12,17-27H2,1-2H3
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0.829n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells


Bioorg Med Chem Lett 9: 647-52 (1999)


BindingDB Entry DOI: 10.7270/Q2QN65ZK
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50452574
PNG
(CHEMBL2112183)
Show SMILES [H][C@]12CC[C@]([H])(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10?,11+,13+,14+,17+/m0/s1
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0.910n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes


J Med Chem 32: 8-11 (1989)


BindingDB Entry DOI: 10.7270/Q2TX3FZF
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50202869
PNG
((S)-N-(2-(trifluoromethyl)benzyl)-5-(4-cyclohexylp...)
Show SMILES FC(F)(F)c1ccccc1CNC(=O)[C@H](CCC(=O)N1CCN(CC1)C1CCCCC1)N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O
Show InChI InChI=1S/C43H48F3N5O5/c44-43(45,46)34-19-11-10-16-32(34)28-47-40(53)36(22-23-38(52)49-26-24-48(25-27-49)33-17-8-3-9-18-33)50-35(21-20-30-12-4-1-5-13-30)39(41(50)54)51-37(29-56-42(51)55)31-14-6-2-7-15-31/h1-2,4-7,10-16,19-21,33,35-37,39H,3,8-9,17-18,22-29H2,(H,47,53)/b21-20+/t35-,36+,37-,39+/m1/s1
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0.930n/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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand


J Med Chem 29: 346-53 (1986)


BindingDB Entry DOI: 10.7270/Q28P612K
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50202858
PNG
(2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylme...)
Show SMILES Fc1c(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N2CCCCC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)cccc1C(F)(F)F
Show InChI InChI=1S/C42H45F4N5O5/c43-37-30(15-10-16-32(37)42(44,45)46)26-47-39(53)34(25-36(52)49-23-19-31(20-24-49)48-21-8-3-9-22-48)50-33(18-17-28-11-4-1-5-12-28)38(40(50)54)51-35(27-56-41(51)55)29-13-6-2-7-14-29/h1-2,4-7,10-18,31,33-35,38H,3,8-9,19-27H2,(H,47,53)/b18-17+/t33-,34+,35-,38+/m1/s1
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1.13n/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))
BDBM50202864
PNG
(4-amino-1-benzyl-1-[(3S)-3-[(3S,4R)-2-oxo-3-[(4S)-...)
Show SMILES NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N2[C@H](COC2=O)c2ccccc2)C1=O)C(=O)NCc1cccc(c1)C(F)(F)F |wU:19.21,28.31,30.38,17.19,(23.16,5.98,;23.43,4.47,;24.88,3.94,;25.14,2.42,;23.96,1.43,;25.14,.44,;26.59,.98,;27.76,-.01,;29.21,.51,;29.48,2.02,;28.3,3.02,;26.85,2.49,;22.52,1.97,;22.24,3.48,;23.19,.1,;23.96,-1.23,;21.65,.1,;20.88,-1.23,;19.35,-1.23,;18.25,-.14,;18.25,1.4,;19.59,2.17,;19.59,3.71,;20.92,4.47,;20.92,6.02,;19.59,6.78,;18.25,6.02,;18.25,4.47,;17.17,-1.23,;15.63,-1.23,;14.72,-2.47,;13.26,-1.99,;13.26,-.46,;14.72,.02,;15.2,1.48,;15.2,-3.94,;14.17,-5.08,;14.64,-6.54,;16.15,-6.86,;17.18,-5.72,;16.71,-4.26,;18.25,-2.32,;18.25,-3.85,;21.65,-2.56,;20.88,-3.89,;23.19,-2.56,;23.97,-3.89,;25.5,-3.89,;26.28,-2.56,;27.81,-2.56,;28.59,-3.89,;27.81,-5.23,;26.28,-5.23,;28.59,-6.56,;29.92,-5.79,;27.25,-7.33,;29.35,-7.89,)|
Show InChI InChI=1S/C44H44F3N5O5/c45-44(46,47)34-18-10-15-32(25-34)27-49-41(54)37(26-39(53)52(23-21-35(48)22-24-52)28-31-13-6-2-7-14-31)50-36(20-19-30-11-4-1-5-12-30)40(42(50)55)51-38(29-57-43(51)56)33-16-8-3-9-17-33/h1-20,25,35-38,40H,21-24,26-29,48H2/p+1/b20-19+/t35?,36-,37+,38-,40+,52?/m1/s1
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1.13n/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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50118810
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-((R)-1-phenyl...)
Show SMILES C[C@H](Cc1ccccc1)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
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1.17n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50202892
PNG
((S)-N-(3-(trifluoromethyl)benzyl)-5-oxo-2-((3S,4R)...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N2[C@H](\C=C\c3ccccc3)[C@H](N3[C@H](COC3=O)c3ccccc3)C2=O)c1
Show InChI InChI=1S/C45H46F3N5O5/c46-45(47,48)36-18-10-15-34(29-36)30-49-42(55)38(21-22-40(54)51-27-25-50(26-28-51)24-23-33-13-6-2-7-14-33)52-37(20-19-32-11-4-1-5-12-32)41(43(52)56)53-39(31-58-44(53)57)35-16-8-3-9-17-35/h1-20,29,37-39,41H,21-28,30-31H2,(H,49,55)/b20-19+/t37-,38+,39-,41+/m1/s1
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1.17n/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
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