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Compile Data Set for Download or QSAR

Found 2112 hits with Last Name = 'wichmann' and Initial = 'j'   
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
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM85212
PNG
(CAS_5311260 | LY341495 | NSC_5311260)
Show SMILES NC(Cn1cnc2c1[nH]c(=O)[nH]c2=O)(C1CC1C(O)=O)C(O)=O
Show InChI InChI=1S/C12H13N5O6/c13-12(10(21)22,5-1-4(5)9(19)20)2-17-3-14-6-7(17)15-11(23)16-8(6)18/h3-5H,1-2,13H2,(H,19,20)(H,21,22)(H2,15,16,18,23)
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0.0780n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Neurochem 71: 2558-64 (1998)


Article DOI: 10.1046/j.1471-4159.1998.71062558.x
BindingDB Entry DOI: 10.7270/Q25D8QCZ
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087691
PNG
(8-(4-Isopropyl-cyclohexyl)-1-phenyl-1,3,8-triaza-s...)
Show SMILES CC(C)[C@H]1CC[C@H](CC1)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |wU:6.9,3.2,(2.69,-2.68,;3.46,-4.01,;2.69,-5.35,;5,-4.02,;5.77,-2.69,;7.31,-2.69,;8.06,-4.02,;7.31,-5.35,;5.77,-5.35,;9.6,-4.02,;10.37,-2.68,;11.91,-2.67,;12.68,-4.01,;11.91,-5.34,;10.37,-5.34,;13.56,-5.26,;15.03,-4.79,;15.03,-3.25,;13.59,-2.76,;13.1,-1.31,;13.1,-6.7,;11.58,-7.03,;11.11,-8.49,;12.14,-9.64,;13.66,-9.32,;14.12,-7.85,)|
Show InChI InChI=1S/C22H33N3O/c1-17(2)18-8-10-19(11-9-18)24-14-12-22(13-15-24)21(26)23-16-25(22)20-6-4-3-5-7-20/h3-7,17-19H,8-16H2,1-2H3,(H,23,26)/t18-,19+
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0.0790n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087692
PNG
(8-Cyclodecyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCC1
Show InChI InChI=1S/C23H35N3O/c27-22-23(26(19-24-22)21-13-9-6-10-14-21)15-17-25(18-16-23)20-11-7-4-2-1-3-5-8-12-20/h6,9-10,13-14,20H,1-5,7-8,11-12,15-19H2,(H,24,27)
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0.0820n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50027473
PNG
(3-Methyl-1-phenethyl-4-(phenyl-propionyl-amino)-pi...)
Show SMILES CCC(=O)N(c1ccccc1)[C@]1(CCN(CCc2ccccc2)C[C@H]1C)C(=O)OC
Show InChI InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor mu 1


J Med Chem 43: 1329-38 (2001)


BindingDB Entry DOI: 10.7270/Q2ZG6SZG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50057010
PNG
((S)-4-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(N)=O
Show InChI InChI=1S/C40H58N8O10/c1-6-22(3)33(39(57)43-21-31(42)50)48-40(58)34(23(4)7-2)47-37(55)29(17-18-32(51)52)45-38(56)30(20-25-11-9-8-10-12-25)46-35(53)24(5)44-36(54)28(41)19-26-13-15-27(49)16-14-26/h8-16,22-24,28-30,33-34,49H,6-7,17-21,41H2,1-5H3,(H2,42,50)(H,43,57)(H,44,54)(H,45,56)(H,46,53)(H,47,55)(H,48,58)(H,51,52)/t22-,23-,24+,28-,29-,30-,33-,34-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the ...


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378486
PNG
(CHEMBL566181)
Show SMILES CCOc1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C15H14N4O/c1-2-20-15-14-9-19-13(7-8-17-19)11-5-3-4-6-12(11)18(14)10-16-15/h3-8,10H,2,9H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378525
PNG
(CHEMBL571466)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(OC)ccc-21
Show InChI InChI=1S/C16H15N5O3/c1-3-24-16(22)14-13-7-21-15(17-8-19-21)11-6-10(23-2)4-5-12(11)20(13)9-18-14/h4-6,8-9H,3,7H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378529
PNG
(CHEMBL566189)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1ccccc-21
Show InChI InChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-20-14(16-8-18-20)10-5-3-4-6-11(10)19(12)9-17-13/h3-6,8-9H,2,7H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378517
PNG
(CHEMBL567243)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(Cl)ccc-21
Show InChI InChI=1S/C15H12ClN5O2/c1-2-23-15(22)13-12-6-21-14(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-13/h3-5,7-8H,2,6H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50087697
PNG
(8-Cycloundecyl-1-phenyl-1,3,8-triaza-spiro[4.5]dec...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCCC1
Show InChI InChI=1S/C24H37N3O/c28-23-24(27(20-25-23)22-14-10-7-11-15-22)16-18-26(19-17-24)21-12-8-5-3-1-2-4-6-9-13-21/h7,10-11,14-15,21H,1-6,8-9,12-13,16-20H2,(H,25,28)
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0.210n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the...


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087687
PNG
(8-Cyclononyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCC1
Show InChI InChI=1S/C22H33N3O/c26-21-22(25(18-23-21)20-12-8-5-9-13-20)14-16-24(17-15-22)19-10-6-3-1-2-4-7-11-19/h5,8-9,12-13,19H,1-4,6-7,10-11,14-18H2,(H,23,26)
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0.240n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50087685
PNG
(8-Cyclododecyl-1-phenyl-1,3,8-triaza-spiro[4.5]dec...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCCCC1
Show InChI InChI=1S/C25H39N3O/c29-24-25(28(21-26-24)23-15-11-8-12-16-23)17-19-27(20-18-25)22-13-9-6-4-2-1-3-5-7-10-14-22/h8,11-12,15-16,22H,1-7,9-10,13-14,17-21H2,(H,26,29)
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0.280n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the...


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378518
PNG
(CHEMBL565560)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(Br)ccc-21
Show InChI InChI=1S/C15H12BrN5O2/c1-2-23-15(22)13-12-6-21-14(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-13/h3-5,7-8H,2,6H2,1H3
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50034503
PNG
((1R,2R)-3-((S)-Amino-carboxy-methyl)-cyclopropane-...)
Show SMILES N[C@@H](C1[C@H]([C@@H]1C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
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0.368n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Neurochem 71: 2558-64 (1998)


Article DOI: 10.1046/j.1471-4159.1998.71062558.x
BindingDB Entry DOI: 10.7270/Q25D8QCZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50004899
PNG
((1R,2S)-2-((S)-Amino-carboxy-methyl)-cyclopropanec...)
Show SMILES N[C@@H]([C@H]1C[C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4-/m0/s1
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0.378n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by PDSP Ki Database




J Neurochem 71: 2558-64 (1998)


Article DOI: 10.1046/j.1471-4159.1998.71062558.x
BindingDB Entry DOI: 10.7270/Q25D8QCZ
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087698
PNG
(8-(R)-Acenaphthen-1-yl-1-phenyl-1,3,8-triaza-spiro...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)[C@@H]1Cc2cccc3cccc1c23
Show InChI InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)/t22-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087697
PNG
(8-Cycloundecyl-1-phenyl-1,3,8-triaza-spiro[4.5]dec...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCCC1
Show InChI InChI=1S/C24H37N3O/c28-23-24(27(20-25-23)22-14-10-7-11-15-22)16-18-26(19-17-24)21-12-8-5-3-1-2-4-6-9-13-21/h7,10-11,14-15,21H,1-6,8-9,12-13,16-20H2,(H,25,28)
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0.490n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378519
PNG
(CHEMBL566188)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(C)ccc-21
Show InChI InChI=1S/C16H15N5O2/c1-3-23-16(22)14-13-7-21-15(17-8-19-21)11-6-10(2)4-5-12(11)20(13)9-18-14/h4-6,8-9H,3,7H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378469
PNG
(CHEMBL576426)
Show SMILES CCc1ncn-2c1Cn1ncnc1-c1ccccc-21
Show InChI InChI=1S/C14H13N5/c1-2-11-13-7-19-14(15-8-17-19)10-5-3-4-6-12(10)18(13)9-16-11/h3-6,8-9H,2,7H2,1H3
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50087016
PNG
(8-Acenaphthen-1-yl-1-phenyl-1,3,8-triaza-spiro[4.5...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1Cc2cccc3cccc1c23
Show InChI InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)
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0.520n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1


J Med Chem 43: 1329-38 (2001)


BindingDB Entry DOI: 10.7270/Q2ZG6SZG
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378501
PNG
(CHEMBL567019)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(Br)ccc-21
Show InChI InChI=1S/C15H12BrN5O2/c1-2-23-15(22)13-12-6-20-8-18-19-14(20)10-5-9(16)3-4-11(10)21(12)7-17-13/h3-5,7-8H,2,6H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378527
PNG
(CHEMBL569010)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H13N5O2/c1-3-11-5-6-13-12(7-11)16-18-9-20-22(16)8-14-15(17(23)24-4-2)19-10-21(13)14/h1,5-7,9-10H,4,8H2,2H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378520
PNG
(CHEMBL571465)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(ccc-21)C1CC1
Show InChI InChI=1S/C18H17N5O2/c1-2-25-18(24)16-15-8-23-17(19-9-21-23)13-7-12(11-3-4-11)5-6-14(13)22(15)10-20-16/h5-7,9-11H,2-4,8H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378504
PNG
(CHEMBL565345)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(O)ccc-21
Show InChI InChI=1S/C15H13N5O3/c1-2-23-15(22)13-12-6-19-8-17-18-14(19)10-5-9(21)3-4-11(10)20(12)7-16-13/h3-5,7-8,21H,2,6H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50087692
PNG
(8-Cyclodecyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCC1
Show InChI InChI=1S/C23H35N3O/c27-22-23(26(19-24-22)21-13-9-6-10-14-21)15-17-25(18-16-23)20-11-7-4-2-1-3-5-8-12-20/h6,9-10,13-14,20H,1-5,7-8,11-12,15-19H2,(H,24,27)
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0.660n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the...


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141768
PNG
(US8921397, 10)
Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3coc4ccccc34)CC2)on1 |r,wU:11.11,wD:8.7,(11.52,-2.23,;10.18,-1.46,;9.71,,;8.17,,;7.4,1.33,;5.86,1.33,;5.09,2.67,;5.09,,;3.55,,;2.78,1.33,;1.24,1.33,;.47,,;-1.07,,;-1.84,-1.33,;-3.38,-1.33,;-4.15,-2.67,;-5.69,-2.67,;-6.46,-1.33,;-5.69,,;-4.15,,;-8,-1.33,;-8.91,-2.58,;-10.37,-2.1,;-10.37,-.56,;-11.52,.47,;-11.2,1.97,;-9.73,2.45,;-8.59,1.42,;-8.91,-.09,;1.24,-1.33,;2.78,-1.33,;7.69,-1.46,;8.94,-2.37,)|
Show InChI InChI=1/C27H35N3O3/c1-19-16-23(33-29-19)17-27(31)28-22-8-6-20(7-9-22)10-13-30-14-11-21(12-15-30)25-18-32-26-5-3-2-4-24(25)26/h2-5,16,18,20-22H,6-15,17H2,1H3,(H,28,31)/t20-,22-
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US Patent
0.680n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50087008
PNG
(8-indan-1-yl-1-phenyl-1,3,8-triaza-spiro[4.5]decan...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCc2ccccc12
Show InChI InChI=1S/C22H25N3O/c26-21-22(25(16-23-21)18-7-2-1-3-8-18)12-14-24(15-13-22)20-11-10-17-6-4-5-9-19(17)20/h1-9,20H,10-16H2,(H,23,26)
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0.700n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1


J Med Chem 43: 1329-38 (2001)


BindingDB Entry DOI: 10.7270/Q2ZG6SZG
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378498
PNG
(CHEMBL577290)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1ccccc-21
Show InChI InChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-19-9-17-18-14(19)10-5-3-4-6-11(10)20(12)8-16-13/h3-6,8-9H,2,7H2,1H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378526
PNG
(CHEMBL569273)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc-21
Show InChI InChI=1S/C16H12F3N5O3/c1-2-26-15(25)13-12-6-24-14(20-7-22-24)10-5-9(27-16(17,18)19)3-4-11(10)23(12)8-21-13/h3-5,7-8H,2,6H2,1H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50087697
PNG
(8-Cycloundecyl-1-phenyl-1,3,8-triaza-spiro[4.5]dec...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCCC1
Show InChI InChI=1S/C24H37N3O/c28-23-24(27(20-25-23)22-14-10-7-11-15-22)16-18-26(19-17-24)21-12-8-5-3-1-2-4-6-9-13-21/h7,10-11,14-15,21H,1-6,8-9,12-13,16-20H2,(H,25,28)
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0.820n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane of baby hamster kidney cells infected with forest virus encoding the...


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141781
PNG
(US8921397, 23)
Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(6.38,2.67,;7.15,1.33,;8.69,1.33,;9.46,0,;10.23,-1.33,;6.38,,;4.84,,;4.07,1.33,;2.53,1.33,;1.76,,;.22,,;-.55,-1.33,;-2.09,-1.33,;-2.86,-2.67,;-4.4,-2.67,;-5.17,-1.33,;-4.4,,;-2.86,,;-6.71,-1.33,;-7.62,-2.58,;-9.08,-2.1,;-9.08,-.56,;-10.23,.47,;-9.91,1.97,;-8.44,2.45,;-7.3,1.42,;-7.62,-.09,;2.53,-1.33,;4.07,-1.33,)|
Show InChI InChI=1/C24H31N3O2/c25-13-9-24(28)26-20-7-5-18(6-8-20)10-14-27-15-11-19(12-16-27)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20H,5-12,14-16H2,(H,26,28)/t18-,20-
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0.840n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121503
PNG
(US8722683, 50)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1)C1COc2ccccc2C1 |r,wU:3.2,wD:6.6,(4.23,-.82,;5,.52,;4.23,1.85,;2.69,1.85,;1.92,.52,;.38,.52,;-.38,1.85,;-1.92,1.85,;-2.69,.52,;-4.23,.52,;-5,-.82,;-6.54,-.82,;-7.31,.52,;-6.54,1.85,;-5,1.85,;-8.85,.52,;-9.62,1.85,;-11.16,1.85,;-11.93,.52,;-11.16,-.82,;-11.64,-2.28,;-10.39,-3.19,;-9.15,-2.28,;-9.62,-.82,;.38,3.19,;1.92,3.19,;6.54,.52,;7.31,-.82,;8.85,-.82,;9.62,.52,;11.16,.52,;11.93,1.85,;11.16,3.19,;9.62,3.19,;8.85,1.85,;7.31,1.85,)|
Show InChI InChI=1S/C29H37N3O4/c33-29(23-18-22-4-1-2-6-26(22)34-19-23)30-24-10-8-21(9-11-24)12-13-31-14-16-32(17-15-31)25-5-3-7-27-28(25)36-20-35-27/h1-7,21,23-24H,8-20H2,(H,30,33)/t21-,23?,24-
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0.870n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121467
PNG
(US8722683, 14)
Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:6.5,wD:9.9,(6.16,-.82,;6.93,.52,;8.47,.52,;9.24,-.82,;10.01,-2.15,;6.16,1.85,;4.62,1.85,;3.85,.52,;2.31,.52,;1.54,1.85,;,1.85,;-.77,.52,;-2.31,.52,;-3.08,-.82,;-4.62,-.82,;-5.39,.52,;-4.62,1.85,;-3.08,1.85,;-6.93,.52,;-7.7,1.85,;-9.24,1.85,;-10.01,.52,;-9.24,-.82,;-9.72,-2.28,;-8.47,-3.19,;-7.22,-2.28,;-7.7,-.82,;2.31,3.19,;3.85,3.19,)|
Show InChI InChI=1S/C22H30N4O3/c23-10-8-21(27)24-18-6-4-17(5-7-18)9-11-25-12-14-26(15-13-25)19-2-1-3-20-22(19)29-16-28-20/h1-3,17-18H,4-9,11-16H2,(H,24,27)/t17-,18-
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0.910n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
Nociceptin/Orphanin FQ, NOP receptor


(RAT)
BDBM50087685
PNG
(8-Cyclododecyl-1-phenyl-1,3,8-triaza-spiro[4.5]dec...)
Show SMILES O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCCCCCCCCC1
Show InChI InChI=1S/C25H39N3O/c29-24-25(28(21-26-24)23-15-11-8-12-16-23)17-19-27(20-18-25)22-13-9-6-4-2-1-3-5-7-10-14-22/h8,11-12,15-16,22H,1-7,9-10,13-14,17-21H2,(H,26,29)
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0.950n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1


Bioorg Med Chem Lett 10: 831-4 (2000)


BindingDB Entry DOI: 10.7270/Q2N29XG2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141770
PNG
(US8921397, 12)
Show SMILES FC(F)(F)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(10.51,.77,;9.18,,;7.84,-.77,;9.95,-1.33,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)|
Show InChI InChI=1/C24H31F3N2O2/c25-24(26,27)15-23(30)28-19-7-5-17(6-8-19)9-12-29-13-10-18(11-14-29)21-16-31-22-4-2-1-3-20(21)22/h1-4,16-19H,5-15H2,(H,28,30)/t17-,19-
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0.990n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378490
PNG
(CHEMBL565510)
Show SMILES O=C(C1CC1)c1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C17H14N4O/c22-17(11-5-6-11)16-15-9-21-14(7-8-19-21)12-3-1-2-4-13(12)20(15)10-18-16/h1-4,7-8,10-11H,5-6,9H2
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121528
PNG
(US8722683, 75)
Show SMILES Clc1ccc(NC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3cccc4OCOc34)CC2)cc1 |r,wU:9.8,wD:12.12,(10.78,4.52,;10.01,3.19,;8.47,3.19,;7.7,1.85,;8.47,.52,;7.7,-.82,;6.16,-.82,;5.39,-2.15,;5.39,.52,;3.85,.52,;3.08,-.82,;1.54,-.82,;.77,.52,;-.77,.52,;-1.54,-.82,;-3.08,-.82,;-3.85,-2.15,;-5.39,-2.15,;-6.16,-.82,;-5.39,.52,;-3.85,.52,;-7.7,-.82,;-8.47,.52,;-10.01,.52,;-10.78,-.82,;-10.01,-2.15,;-10.49,-3.61,;-9.24,-4.52,;-7.99,-3.61,;-8.47,-2.15,;1.54,1.85,;3.08,1.85,;10.01,.52,;10.78,1.85,)|
Show InChI InChI=1S/C26H33ClN4O3/c27-20-6-10-22(11-7-20)29-26(32)28-21-8-4-19(5-9-21)12-13-30-14-16-31(17-15-30)23-2-1-3-24-25(23)34-18-33-24/h1-3,6-7,10-11,19,21H,4-5,8-9,12-18H2,(H2,28,29,32)/t19-,21-
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1.04n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141759
PNG
(US8921397, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:7.7,wD:4.3,(9.46,1.33,;7.92,1.33,;7.15,2.67,;7.15,,;5.61,,;4.84,1.33,;3.3,1.33,;2.53,,;.99,,;.22,-1.33,;-1.32,-1.33,;-2.09,-2.67,;-3.63,-2.67,;-4.4,-1.33,;-3.63,,;-2.09,,;-5.94,-1.33,;-6.85,-2.58,;-8.31,-2.1,;-8.31,-.56,;-9.46,.47,;-9.14,1.97,;-7.67,2.45,;-6.53,1.42,;-6.85,-.09,;3.3,-1.33,;4.84,-1.33,)|
Show InChI InChI=1/C23H32N2O2/c1-17(26)24-20-8-6-18(7-9-20)10-13-25-14-11-19(12-15-25)22-16-27-23-5-3-2-4-21(22)23/h2-5,16,18-20H,6-15H2,1H3,(H,24,26)/t18-,20-
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1.08n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121454
PNG
(US8722683, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:4.3,wD:7.7,(9.24,.52,;7.7,.52,;6.93,-.82,;6.93,1.85,;5.39,1.85,;4.62,.52,;3.08,.52,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,-.82,;-3.85,-.82,;-4.62,.52,;-3.85,1.85,;-2.31,1.85,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-8.95,-2.28,;-7.7,-3.19,;-6.45,-2.28,;-6.93,-.82,;3.08,3.19,;4.62,3.19,)|
Show InChI InChI=1S/C21H31N3O3/c1-16(25)22-18-7-5-17(6-8-18)9-10-23-11-13-24(14-12-23)19-3-2-4-20-21(19)27-15-26-20/h2-4,17-18H,5-15H2,1H3,(H,22,25)/t17-,18-
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1.15n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM107516
PNG
(US8598357, 19)
Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3cccc4OCOc34)CC2)on1 |r,wU:8.7,wD:11.11,(11.3,-3.05,;9.97,-2.28,;9.49,-.82,;7.95,-.82,;7.18,.52,;5.64,.52,;4.87,-.82,;4.87,1.85,;3.33,1.85,;2.56,.52,;1.02,.52,;.25,1.85,;-1.29,1.85,;-2.06,.52,;-3.6,.52,;-4.37,-.82,;-5.91,-.82,;-6.68,.52,;-5.91,1.85,;-4.37,1.85,;-8.22,.52,;-8.99,1.85,;-10.53,1.85,;-11.3,.52,;-10.53,-.82,;-11.01,-2.28,;-9.76,-3.19,;-8.51,-2.28,;-8.99,-.82,;1.02,3.19,;2.56,3.19,;7.47,-2.28,;8.72,-3.19,)|
Show InChI InChI=1S/C26H35N3O4/c1-18-15-22(33-28-18)16-25(30)27-21-7-5-19(6-8-21)9-12-29-13-10-20(11-14-29)23-3-2-4-24-26(23)32-17-31-24/h2-4,15,19-21H,5-14,16-17H2,1H3,(H,27,30)/t19-,21-
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1.19n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8598357 (2013)


BindingDB Entry DOI: 10.7270/Q27P8X2S
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378500
PNG
(CHEMBL577411)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(Cl)ccc-21
Show InChI InChI=1S/C15H12ClN5O2/c1-2-23-15(22)13-12-6-20-8-18-19-14(20)10-5-9(16)3-4-11(10)21(12)7-17-13/h3-5,7-8H,2,6H2,1H3
PDB

KEGG

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1.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141760
PNG
(US8921397, 2)
Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(11,-1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)|
Show InChI InChI=1/C25H36N2O3/c1-29-17-13-25(28)26-21-8-6-19(7-9-21)10-14-27-15-11-20(12-16-27)23-18-30-24-5-3-2-4-22(23)24/h2-5,18-21H,6-17H2,1H3,(H,26,28)/t19-,21-
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1.22n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141763
PNG
(US8921397, 5)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(9.84,,;9.07,1.33,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)|
Show InChI InChI=1/C24H34N2O2/c1-2-24(27)25-20-9-7-18(8-10-20)11-14-26-15-12-19(13-16-26)22-17-28-23-6-4-3-5-21(22)23/h3-6,17-20H,2,7-16H2,1H3,(H,25,27)/t18-,20-
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1.23n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121461
PNG
(US8722683, 8)
Show SMILES O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:7.7,wD:10.11,(5.88,-.82,;6.65,.52,;8.19,.52,;8.96,-.82,;8.96,-2.36,;10.29,-1.59,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)|
Show InChI InChI=1S/C24H35N3O3/c28-23(16-19-4-5-19)25-20-8-6-18(7-9-20)10-11-26-12-14-27(15-13-26)21-2-1-3-22-24(21)30-17-29-22/h1-3,18-20H,4-17H2,(H,25,28)/t18-,20-
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1.23n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141779
PNG
(US8921397, 21)
Show SMILES OCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(10.61,0,;9.07,0,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)|
Show InChI InChI=1/C24H34N2O3/c27-16-12-24(28)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20,27H,5-16H2,(H,25,28)/t18-,20-
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1.27n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121460
PNG
(US8722683, 7)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C22H33N3O3/c1-2-21(26)23-18-8-6-17(7-9-18)10-11-24-12-14-25(15-13-24)19-4-3-5-20-22(19)28-16-27-20/h3-5,17-18H,2,6-16H2,1H3,(H,23,26)/t17-,18-
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1.28n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121530
PNG
(US8722683, 77)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1)N1CCOCC1 |r,wU:4.3,wD:7.7,(5.31,-.25,;6.64,.52,;7.98,1.29,;5.87,1.85,;4.33,1.85,;3.56,.52,;2.02,.52,;1.25,1.85,;-.29,1.85,;-1.06,.52,;-2.6,.52,;-3.37,-.82,;-4.91,-.82,;-5.68,.52,;-4.91,1.85,;-3.37,1.85,;-7.22,.52,;-7.99,1.85,;-9.53,1.85,;-10.3,.52,;-9.53,-.82,;-10,-2.28,;-8.76,-3.19,;-7.51,-2.28,;-7.99,-.82,;2.02,3.19,;3.56,3.19,;7.73,-.57,;7.33,-2.06,;8.44,-3.12,;9.91,-2.72,;10.3,-1.25,;9.22,-.17,)|
Show InChI InChI=1S/C23H36N4O5S/c28-33(29,27-14-16-30-17-15-27)24-20-6-4-19(5-7-20)8-9-25-10-12-26(13-11-25)21-2-1-3-22-23(21)32-18-31-22/h1-3,19-20,24H,4-18H2/t19-,20-
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1.29n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121465
PNG
(US8722683, 12)
Show SMILES COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.86,.52,;7.32,.52,;6.55,-.82,;6.55,1.85,;5.01,1.85,;4.24,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.39,.52,;-1.93,.52,;-2.69,-.82,;-4.24,-.82,;-5.01,.52,;-4.24,1.85,;-2.69,1.85,;-6.55,.52,;-7.32,1.85,;-8.86,1.85,;-9.63,.52,;-8.86,-.82,;-9.33,-2.28,;-8.09,-3.19,;-6.84,-2.28,;-7.32,-.82,;2.69,3.19,;4.24,3.19,)|
Show InChI InChI=1S/C21H31N3O4/c1-26-21(25)22-17-7-5-16(6-8-17)9-10-23-11-13-24(14-12-23)18-3-2-4-19-20(18)28-15-27-19/h2-4,16-17H,5-15H2,1H3,(H,22,25)/t16-,17-
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1.29n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141839
PNG
(US8921397, 81)
Show SMILES CCc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:14.15,wD:11.11,(12.15,,;11.38,1.33,;9.84,1.33,;9.07,,;7.53,,;6.76,1.33,;7.53,2.67,;9.07,2.67,;5.22,1.33,;4.45,2.67,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,-2.67,;-6.33,-2.67,;-7.1,-1.33,;-6.33,,;-4.79,,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,)|
Show InChI InChI=1/C30H38N2O2/c1-2-22-7-11-25(12-8-22)30(33)31-26-13-9-23(10-14-26)15-18-32-19-16-24(17-20-32)28-21-34-29-6-4-3-5-27(28)29/h3-8,11-12,21,23-24,26H,2,9-10,13-20H2,1H3,(H,31,33)/t23-,26-
UniProtKB/SwissProt

antibodypedia
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UniChem
US Patent
1.33n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141767
PNG
(US8921397, 9)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccccc1 |r,wU:6.6,wD:3.2,(5.61,2.67,;6.38,1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,1.33,;8.69,,;10.23,,;11,1.33,;10.23,2.67,;8.69,2.67,)|
Show InChI InChI=1/C28H34N2O2/c31-28(23-6-2-1-3-7-23)29-24-12-10-21(11-13-24)14-17-30-18-15-22(16-19-30)26-20-32-27-9-5-4-8-25(26)27/h1-9,20-22,24H,10-19H2,(H,29,31)/t21-,24-
UniProtKB/SwissProt

antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
US Patent
1.34n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
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