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Compile Data Set for Download or QSAR

Found 1254 hits with Last Name = 'hornberger' and Initial = 'w'   
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
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345133
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-5-(pyrrolidin-1-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCCC2)ccc1OC |r|
Show InChI InChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(28-20-23(9-16-31(28)45-4)22-37-17-5-6-18-37)27-21-24(35)10-15-29(27)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345134
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-5-((4-methylpiper...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCN(C)CC2)ccc1OC |r|
Show InChI InChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(29-21-24(8-15-32(29)47-5)23-39-19-17-38(3)18-20-39)28-22-25(36)9-14-30(28)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345131
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-4-((4-methylpiper...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccc(CN2CCN(C)CC2)cc1OC |r|
Show InChI InChI=1S/C35H42ClN5O6S/c1-37(2)33(42)31-7-6-16-40(31)35(28-14-8-24(21-32(28)47-5)23-39-19-17-38(3)18-20-39)29-22-25(36)9-15-30(29)41(34(35)43)48(44,45)27-12-10-26(46-4)11-13-27/h8-15,21-22,31H,6-7,16-20,23H2,1-5H3/t31-,35-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345130
PNG
((S)-1-((R)-5-chloro-3-(2-methoxy-4-(pyrrolidin-1-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccc(CN2CCCC2)cc1OC |r|
Show InChI InChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(27-15-9-23(20-31(27)45-4)22-37-17-5-6-18-37)28-21-24(35)10-16-29(28)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202249
PNG
(US9238619, 12)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C(CN)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1/C22H25F3N4O3S/c1-29-14-21(27-15-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3
KEGG

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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202260
PNG
(US9238619, 18)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCc1cccc(c1)C(CN)Cc1ccccc1
Show InChI InChI=1/C20H24N4O2S/c1-24-15-20(14-22-24)27(25,26)23-13-17-8-5-9-18(11-17)19(12-21)10-16-6-3-2-4-7-16/h2-9,11,14-15,19,23H,10,12-13,21H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202265
PNG
(US9238619, 23)
Show SMILES CN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cn(C)cn2)ccc1F
Show InChI InChI=1/C23H29FN4O3S/c1-27(2)15-19(13-18-7-5-4-6-8-18)21-14-20(9-10-22(21)24)31-12-11-26-32(29,30)23-16-28(3)17-25-23/h4-10,14,16-17,19,26H,11-13,15H2,1-3H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202266
PNG
(US9238619, 24)
Show SMILES CN(C)CC(Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1
Show InChI InChI=1/C23H30N4O3S/c1-26(2)17-21(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)30-13-12-25-31(28,29)23-16-24-27(3)18-23/h4-11,15-16,18,21,25H,12-14,17H2,1-3H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202270
PNG
(US9238619, 28)
Show SMILES CN(C)CC(Cc1cccc(c1)C(F)(F)F)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1
Show InChI InChI=1/C24H29F3N4O3S/c1-30(2)16-20(12-18-6-4-8-21(13-18)24(25,26)27)19-7-5-9-22(14-19)34-11-10-29-35(32,33)23-15-28-31(3)17-23/h4-9,13-15,17,20,29H,10-12,16H2,1-3H3
KEGG

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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202271
PNG
(US9238619, 29)
Show SMILES CN(C)CC(Cc1cccc(c1)C(F)(F)F)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1/C24H29F3N4O3S/c1-30(2)15-20(12-18-6-4-8-21(13-18)24(25,26)27)19-7-5-9-22(14-19)34-11-10-29-35(32,33)23-16-31(3)17-28-23/h4-9,13-14,16-17,20,29H,10-12,15H2,1-3H3
KEGG

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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202272
PNG
(US9238619, 30)
Show SMILES CN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1Cl
Show InChI InChI=1/C23H29ClN4O3S/c1-27(2)16-19(13-18-7-5-4-6-8-18)22-14-20(9-10-23(22)24)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,19,26H,11-13,16H2,1-3H3
KEGG

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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202273
PNG
(US9238619, 31)
Show SMILES CN(C)CC(Cc1ccccc1)c1ccc(F)c(OCCNS(=O)(=O)c2cnn(C)c2)c1
Show InChI InChI=1/C23H29FN4O3S/c1-27(2)16-20(13-18-7-5-4-6-8-18)19-9-10-22(24)23(14-19)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,20,26H,11-13,16H2,1-3H3
KEGG

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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202274
PNG
(US9238619, 32)
Show SMILES CN(C)CC(Cc1ccccc1)c1ccc(F)c(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1/C23H29FN4O3S/c1-27(2)15-20(13-18-7-5-4-6-8-18)19-9-10-21(24)22(14-19)31-12-11-26-32(29,30)23-16-28(3)17-25-23/h4-10,14,16-17,20,26H,11-13,15H2,1-3H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202275
PNG
(US9238619, 33)
Show SMILES CN(C)CC(Cc1ccccc1)c1cc(OCCNS(=O)(=O)c2cnn(C)c2)ccc1F
Show InChI InChI=1/C23H29FN4O3S/c1-27(2)16-19(13-18-7-5-4-6-8-18)22-14-20(9-10-23(22)24)31-12-11-26-32(29,30)21-15-25-28(3)17-21/h4-10,14-15,17,19,26H,11-13,16H2,1-3H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202315
PNG
(US9238619, 51)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CNC1
Show InChI InChI=1S/C22H26N4O3S/c1-26-14-21(24-17-26)30(27,28)25-10-11-29-20-9-5-8-19(12-20)22(15-23-16-22)13-18-6-3-2-4-7-18/h2-9,12,14,17,23,25H,10-11,13,15-16H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202316
PNG
(US9238619, 52)
Show SMILES CN1CC(Cc2ccccc2)(C1)c1ccc(F)c(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C23H27FN4O3S/c1-27-14-22(25-17-27)32(29,30)26-10-11-31-21-12-19(8-9-20(21)24)23(15-28(2)16-23)13-18-6-4-3-5-7-18/h3-9,12,14,17,26H,10-11,13,15-16H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202334
PNG
(US9238619, 59)
Show SMILES O=S(=O)(CC1CC1)NCCOc1cccc(c1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1/C23H30N2O3S/c26-29(27,17-20-9-10-20)25-13-14-28-22-8-4-7-21(15-22)23(11-12-24-18-23)16-19-5-2-1-3-6-19/h1-8,15,20,24-25H,9-14,16-18H2
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202335
PNG
(US9238619, 60)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1/C23H28N4O3S/c1-27-17-22(16-25-27)31(28,29)26-12-13-30-21-9-5-8-20(14-21)23(10-11-24-18-23)15-19-6-3-2-4-7-19/h2-9,14,16-17,24,26H,10-13,15,18H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202336
PNG
(US9238619, 61)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1/C23H28N4O3S/c1-27-16-22(25-18-27)31(28,29)26-12-13-30-21-9-5-8-20(14-21)23(10-11-24-17-23)15-19-6-3-2-4-7-19/h2-9,14,16,18,24,26H,10-13,15,17H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202337
PNG
(US9238619, 62)
Show SMILES CN1CCCC(Cc2ccccc2)(C1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1/C25H32N4O3S/c1-28-14-7-12-25(19-28,17-21-8-4-3-5-9-21)22-10-6-11-23(16-22)32-15-13-27-33(30,31)24-18-29(2)20-26-24/h3-6,8-11,16,18,20,27H,7,12-15,17,19H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202341
PNG
(US9238619, 63)
Show SMILES CN1CCCC(Cc2ccccc2)(C1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1
Show InChI InChI=1/C25H32N4O3S/c1-28-14-7-12-25(20-28,17-21-8-4-3-5-9-21)22-10-6-11-23(16-22)32-15-13-27-33(30,31)24-18-26-29(2)19-24/h3-6,8-11,16,18-19,27H,7,12-15,17,20H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202348
PNG
(US9238619, 67)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCc1cccc(c1)C1(Cc2ccccc2)CCNC1
Show InChI InChI=1/C22H26N4O2S/c1-26-16-21(15-24-26)29(27,28)25-14-19-8-5-9-20(12-19)22(10-11-23-17-22)13-18-6-3-2-4-7-18/h2-9,12,15-16,23,25H,10-11,13-14,17H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202351
PNG
(US9238619, 70)
Show SMILES CN1CCC(Cc2ccccc2)(C1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1/C24H30N4O3S/c1-27-13-11-24(18-27,16-20-7-4-3-5-8-20)21-9-6-10-22(15-21)31-14-12-26-32(29,30)23-17-28(2)19-25-23/h3-10,15,17,19,26H,11-14,16,18H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202353
PNG
(US9238619, 72)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CN(CCF)C1
Show InChI InChI=1S/C24H29FN4O3S/c1-28-16-23(26-19-28)33(30,31)27-11-13-32-22-9-5-8-21(14-22)24(17-29(18-24)12-10-25)15-20-6-3-2-4-7-20/h2-9,14,16,19,27H,10-13,15,17-18H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202356
PNG
(US9238619, 73)
Show SMILES COCCN1CC(Cc2ccccc2)(C1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C25H32N4O4S/c1-28-17-24(26-20-28)34(30,31)27-11-13-33-23-10-6-9-22(15-23)25(16-21-7-4-3-5-8-21)18-29(19-25)12-14-32-2/h3-10,15,17,20,27H,11-14,16,18-19H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202358
PNG
(US9238619, 75)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CCN(CCF)C1
Show InChI InChI=1/C25H31FN4O3S/c1-29-18-24(27-20-29)34(31,32)28-12-15-33-23-9-5-8-22(16-23)25(10-13-30(19-25)14-11-26)17-21-6-3-2-4-7-21/h2-9,16,18,20,28H,10-15,17,19H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202359
PNG
(US9238619, 76)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CCN(CC(C)(C)C)C1
Show InChI InChI=1/C28H38N4O3S/c1-27(2,3)20-32-15-13-28(21-32,18-23-9-6-5-7-10-23)24-11-8-12-25(17-24)35-16-14-30-36(33,34)26-19-31(4)22-29-26/h5-12,17,19,22,30H,13-16,18,20-21H2,1-4H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202361
PNG
(US9238619, 78)
Show SMILES CN1CC(Cc2ccccc2)(C1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C23H28N4O3S/c1-26-15-22(24-18-26)31(28,29)25-11-12-30-21-10-6-9-20(13-21)23(16-27(2)17-23)14-19-7-4-3-5-8-19/h3-10,13,15,18,25H,11-12,14,16-17H2,1-2H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202314
PNG
(US9238619, 50)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCCOc1cccc(c1)C1(Cc2ccccc2)CNC1
Show InChI InChI=1S/C22H26N4O3S/c1-26-15-21(14-24-26)30(27,28)25-10-11-29-20-9-5-8-19(12-20)22(16-23-17-22)13-18-6-3-2-4-7-18/h2-9,12,14-15,23,25H,10-11,13,16-17H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202247
PNG
(US9238619, 10)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCCOc1cccc(c1)C(CN)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1/C22H25F3N4O3S/c1-29-15-21(14-27-29)33(30,31)28-8-9-32-20-7-3-5-17(12-20)18(13-26)10-16-4-2-6-19(11-16)22(23,24)25/h2-7,11-12,14-15,18,28H,8-10,13,26H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202241
PNG
(US9238619, 6)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCCOc1cccc(c1)C(CN)Cc1ccccc1
Show InChI InChI=1/C21H26N4O3S/c1-25-16-21(15-23-25)29(26,27)24-10-11-28-20-9-5-8-18(13-20)19(14-22)12-17-6-3-2-4-7-17/h2-9,13,15-16,19,24H,10-12,14,22H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202240
PNG
(US9238619, 5)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cccc(c1)C(CN)Cc1ccccc1
Show InChI InChI=1/C21H26N4O3S/c1-25-15-21(23-16-25)29(26,27)24-10-11-28-20-9-5-8-18(13-20)19(14-22)12-17-6-3-2-4-7-17/h2-9,13,15-16,19,24H,10-12,14,22H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202238
PNG
(US9238619, 3)
Show SMILES Cn1cc(cn1)S(=O)(=O)NCCOc1cc(ccc1F)C(CN)Cc1ccccc1
Show InChI InChI=1/C21H25FN4O3S/c1-26-15-19(14-24-26)30(27,28)25-9-10-29-21-12-17(7-8-20(21)22)18(13-23)11-16-5-3-2-4-6-16/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM202239
PNG
(US9238619, 4)
Show SMILES Cn1cnc(c1)S(=O)(=O)NCCOc1cc(ccc1F)C(CN)Cc1ccccc1
Show InChI InChI=1/C21H25FN4O3S/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3
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<0.100n/an/an/an/an/an/an/an/a



AbbVie Deutschland GmbH & Co. KG; AbbVie Inc.

US Patent


Assay Description
Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-171...


US Patent US9238619 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5T6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50004744
PNG
(CHEMBL2370453 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |wU:132.137,4.4,65.73,49.54,26.34,96.105,17.22,37.38,166.171,81.88,145.149,174.179,wD:107.108,75.79,57.62,8.13,154.158,114.125,136.140,2.2,(23.18,-7.9,;24.72,-8.01,;25.58,-6.74,;24.91,-5.35,;27.12,-6.85,;27.79,-8.23,;26.93,-9.51,;25.39,-9.4,;27.6,-10.89,;29.14,-11.01,;30,-9.73,;31.54,-9.84,;32.21,-11.23,;32.4,-8.57,;26.74,-12.17,;27.41,-13.55,;28.94,-13.67,;26.54,-14.83,;25.01,-14.72,;24.14,-15.99,;22.61,-15.88,;21.94,-14.5,;21.74,-17.16,;27.22,-16.22,;26.35,-17.49,;24.82,-17.38,;27.02,-18.88,;26.16,-20.15,;26.83,-21.54,;25.97,-22.81,;26.64,-24.2,;28.18,-24.31,;29.04,-23.03,;28.37,-21.65,;28.56,-18.99,;29.42,-17.71,;28.75,-16.33,;30.96,-17.82,;31.63,-19.21,;30.77,-20.48,;31.44,-21.87,;29.23,-20.37,;31.82,-16.55,;33.36,-16.66,;34.03,-18.04,;34.22,-15.38,;35.76,-15.49,;36.62,-14.22,;35.95,-12.83,;38.16,-14.33,;38.83,-15.72,;40.37,-15.83,;41.04,-17.21,;41.82,-15.3,;39.02,-13.06,;40.56,-13.17,;41.23,-14.55,;41.42,-11.89,;40.75,-10.51,;41.62,-9.23,;42.92,-8.42,;40.94,-7.85,;42.96,-12,;43.82,-10.73,;43.15,-9.34,;45.36,-10.84,;46.03,-12.22,;47.57,-12.34,;48.38,-13.64,;49.88,-13.27,;49.99,-11.74,;48.56,-11.16,;46.22,-9.56,;47.76,-9.67,;49.12,-10.4,;48.62,-8.4,;47.95,-7.01,;46.42,-6.9,;50.16,-8.51,;51.02,-7.24,;50.35,-5.85,;52.56,-7.35,;53.23,-8.73,;54.77,-8.84,;55.44,-10.23,;54.58,-11.5,;56.98,-10.34,;53.42,-6.07,;54.96,-6.18,;55.63,-7.57,;55.82,-4.91,;57.36,-5.02,;58.22,-3.74,;59.76,-3.86,;60.62,-2.58,;59.95,-1.19,;62.16,-2.69,;62.83,-4.08,;61.97,-5.35,;62.64,-6.74,;64.18,-6.85,;64.85,-8.23,;63.98,-9.51,;66.38,-8.34,;63.02,-1.42,;64.56,-1.53,;65.23,-2.91,;65.42,-.25,;64.9,1.2,;66.12,2.14,;67.39,1.28,;66.96,-.2,;67.91,-1.42,;67.33,-2.84,;69.43,-1.21,;70.01,.22,;71.54,.43,;72.48,-.79,;74.01,-.57,;74.59,.85,;73.64,2.07,;72.12,1.86,;70.38,-2.42,;71.9,-2.21,;72.85,-3.43,;73.21,-1.4,;27.98,-5.57,;29.52,-5.68,;27.31,-4.19,;25.8,-3.92,;25.58,-2.39,;26.97,-1.72,;28.04,-2.83,;29.56,-2.62,;30.51,-3.83,;30.14,-1.19,;31.67,-.98,;32.61,-2.2,;32.03,-3.62,;32.98,-4.84,;32.4,-6.27,;34.5,-4.63,;32.25,.45,;31.3,1.66,;33.77,.66,;34.35,2.08,;33.41,3.3,;31.88,3.09,;30.94,4.3,;31.52,5.73,;29.41,4.09,;35.88,2.29,;36.83,1.08,;36.46,3.72,;37.99,3.93,;38.93,2.72,;40.46,2.93,;41.4,1.71,;42.93,1.92,;43.51,3.35,;45.03,3.56,;42.56,4.56,;41.04,4.35,;38.57,5.36,;37.62,6.57,;40.09,5.57,;40.67,7,;39.73,8.21,;40.31,9.64,;39.36,10.85,;41.83,9.85,;42.2,7.21,;43.14,5.99,;42.78,8.63,;44.3,8.84,;44.88,10.27,;46.41,10.48,;46.99,11.91,;46.04,13.12,;48.51,12.12,;45.25,7.63,;44.67,6.2,;46.77,7.84,)|
Show InChI InChI=1S/C115H162N28O40/c1-6-59(4)96(113(181)143-45-17-24-83(143)111(179)132-70(35-41-92(157)158)100(168)129-69(34-40-91(155)156)101(169)135-75(48-63-27-29-65(146)30-28-63)105(173)134-73(46-58(2)3)103(171)133-72(114(182)183)32-38-86(117)149)141-102(170)71(36-42-93(159)160)130-99(167)68(33-39-90(153)154)131-104(172)74(47-61-18-9-7-10-19-61)136-108(176)79(53-95(163)164)127-89(152)55-123-97(165)78(52-94(161)162)139-107(175)77(51-87(118)150)138-106(174)76(50-64-54-121-57-124-64)137-109(177)81(56-144)140-98(166)67(31-37-85(116)148)126-88(151)26-14-13-25-84(147)66(22-15-43-122-115(119)120)128-110(178)82-23-16-44-142(82)112(180)80(125-60(5)145)49-62-20-11-8-12-21-62/h7-12,18-21,27-30,54,57-59,66-83,96,144,146H,6,13-17,22-26,31-53,55-56H2,1-5H3,(H2,116,148)(H2,117,149)(H2,118,150)(H,121,124)(H,123,165)(H,125,145)(H,126,151)(H,127,152)(H,128,178)(H,129,168)(H,130,167)(H,131,172)(H,132,179)(H,133,171)(H,134,173)(H,135,169)(H,136,176)(H,137,177)(H,138,174)(H,139,175)(H,140,166)(H,141,170)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,182,183)(H4,119,120,122)/t59-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,96-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


J Med Chem 35: 3331-41 (1992)


BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50345132
PNG
((S)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2CCC[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1cc(CN2CCCC2)ccc1OC |r|
Show InChI InChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(27-19-23(10-14-30(27)46-4)22-38-16-6-7-17-38)26-20-24(36)11-13-28(26)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Abbott

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by scintillation counting


Bioorg Med Chem Lett 21: 3828-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.012
BindingDB Entry DOI: 10.7270/Q20P10BC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50004739
PNG
(CHEMBL2370455 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |wU:130.135,4.4,105.106,65.73,49.54,26.34,94.103,17.22,37.38,112.123,81.88,143.147,172.177,wD:75.79,57.62,8.13,152.156,164.169,134.138,2.2,(23.16,-12.23,;24.7,-12.29,;25.52,-10.99,;24.81,-9.62,;27.06,-11.05,;27.78,-12.41,;26.96,-13.71,;25.42,-13.65,;27.68,-15.07,;29.22,-15.13,;30.04,-13.83,;31.58,-13.89,;32.29,-15.25,;32.4,-12.59,;26.86,-16.38,;27.57,-17.74,;29.11,-17.8,;26.75,-19.04,;25.22,-18.98,;24.39,-20.29,;22.86,-20.23,;22.14,-18.86,;22.03,-21.53,;27.47,-20.4,;26.65,-21.71,;25.11,-21.65,;27.37,-23.07,;26.55,-24.37,;27.27,-25.74,;28.81,-25.79,;29.52,-27.16,;28.7,-28.46,;27.16,-28.4,;26.45,-27.04,;28.91,-23.13,;29.73,-21.83,;29.01,-20.46,;31.27,-21.89,;31.99,-23.25,;31.17,-24.55,;31.88,-25.91,;29.63,-24.49,;32.09,-20.58,;33.63,-20.64,;34.35,-22,;34.45,-19.34,;35.99,-19.4,;36.81,-18.09,;36.09,-16.73,;38.35,-18.15,;39.07,-19.52,;40.6,-19.58,;42.03,-19,;41.32,-20.94,;39.17,-16.85,;40.71,-16.91,;41.42,-18.27,;41.53,-15.61,;40.81,-14.24,;41.63,-12.94,;40.91,-11.58,;42.91,-12.08,;43.07,-15.67,;43.89,-14.36,;43.17,-13,;45.43,-14.42,;46.14,-15.78,;47.68,-15.84,;48.54,-17.12,;50.02,-16.7,;50.08,-15.17,;48.64,-14.63,;46.25,-13.12,;47.79,-13.18,;49.17,-13.86,;48.61,-11.88,;47.89,-10.51,;46.35,-10.45,;50.14,-11.93,;50.97,-10.63,;50.25,-9.27,;52.5,-10.69,;53.22,-12.05,;54.76,-12.11,;55.48,-13.47,;54.66,-14.78,;57.02,-13.53,;53.33,-9.39,;54.86,-9.45,;55.58,-10.81,;55.68,-8.14,;57.22,-8.2,;58.04,-6.9,;57.33,-5.54,;59.58,-6.96,;60.3,-8.32,;59.48,-9.62,;60.2,-10.99,;61.74,-11.05,;62.46,-12.41,;61.63,-13.71,;63.99,-12.47,;60.4,-5.66,;61.94,-5.72,;62.66,-7.08,;62.76,-4.41,;64.3,-4.31,;64.68,-2.82,;63.37,-2,;62.19,-2.98,;60.7,-2.6,;59.63,-3.71,;60.28,-1.12,;61.35,-.02,;60.93,1.46,;59.44,1.84,;59.02,3.32,;60.1,4.43,;61.59,4.05,;62.01,2.57,;58.79,-.74,;58.37,.74,;56.87,1.11,;58.59,2.26,;27.88,-9.74,;29.42,-9.8,;27.16,-8.38,;25.64,-8.16,;25.38,-6.64,;26.74,-5.93,;27.84,-7,;29.36,-6.74,;30.35,-7.92,;29.89,-5.29,;31.41,-5.03,;32.4,-6.21,;31.87,-7.66,;32.85,-8.84,;34.37,-8.58,;32.32,-10.29,;31.94,-3.58,;30.96,-2.4,;33.46,-3.32,;33.99,-1.88,;33.01,-.69,;31.49,-.96,;30.5,.23,;31.04,1.67,;28.99,-.03,;35.51,-1.62,;36.5,-2.8,;36.04,-.17,;37.56,.09,;38.55,-1.09,;40.06,-.83,;41.05,-2.01,;42.57,-1.75,;43.1,-.31,;44.62,-.04,;42.11,.88,;40.59,.62,;38.09,1.54,;37.11,2.72,;39.61,1.8,;40.14,3.24,;41.66,3.51,;42.64,2.32,;44.16,2.59,;43.06,.84,;39.16,4.43,;37.64,4.17,;39.69,5.87,;41.2,6.13,;41.74,7.58,;43.25,7.84,;43.79,9.29,;45.3,9.55,;42.8,10.47,;42.19,4.95,;42.61,3.47,;43.71,5.21,)|
Show InChI InChI=1S/C113H158N28O40/c1-6-57(4)94(111(179)141-43-15-22-81(141)109(177)130-68(31-39-90(155)156)98(166)127-67(30-38-89(153)154)99(167)133-73(46-61-23-25-63(144)26-24-61)103(171)132-71(44-56(2)3)101(169)131-70(112(180)181)28-35-84(115)147)139-100(168)69(32-40-91(157)158)128-97(165)66(29-37-88(151)152)129-102(170)72(45-59-16-9-7-10-17-59)134-106(174)77(51-93(161)162)125-87(150)53-121-95(163)76(50-92(159)160)137-105(173)75(49-85(116)148)136-104(172)74(48-62-52-119-55-122-62)135-107(175)79(54-142)138-96(164)65(27-34-83(114)146)124-86(149)36-33-82(145)64(20-13-41-120-113(117)118)126-108(176)80-21-14-42-140(80)110(178)78(123-58(5)143)47-60-18-11-8-12-19-60/h7-12,16-19,23-26,52,55-57,64-81,94,142,144H,6,13-15,20-22,27-51,53-54H2,1-5H3,(H2,114,146)(H2,115,147)(H2,116,148)(H,119,122)(H,121,163)(H,123,143)(H,124,149)(H,125,150)(H,126,176)(H,127,166)(H,128,165)(H,129,170)(H,130,177)(H,131,169)(H,132,171)(H,133,167)(H,134,174)(H,135,175)(H,136,172)(H,137,173)(H,138,164)(H,139,168)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,180,181)(H4,117,118,120)/t57-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,94-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


J Med Chem 35: 3331-41 (1992)


BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175467
PNG
(3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175463
PNG
(3-{2-[4-(3-chloro-2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H28ClN5O2S/c1-26-7-6-16-19(14-26)32-22-20(16)23(30)29(15-25-22)13-10-27-8-11-28(12-9-27)18-5-3-4-17(24)21(18)31-2/h3-5,15H,6-14H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50004745
PNG
(CHEMBL2370450 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |wU:75.79,57.62,95.104,8.13,153.157,135.139,wD:131.136,4.4,106.107,65.73,49.54,26.34,17.22,37.38,165.170,113.124,81.88,144.148,173.178,2.2,(30.53,-12.45,;32.01,-12.05,;32.41,-10.56,;31.32,-9.47,;33.9,-10.16,;34.29,-8.67,;33.2,-7.58,;31.72,-7.98,;33.6,-6.1,;35.09,-5.7,;35.48,-4.21,;36.97,-3.81,;37.37,-2.32,;38.06,-4.89,;32.51,-5.01,;32.91,-3.52,;34.39,-3.12,;31.82,-2.43,;30.33,-2.83,;29.93,-4.32,;28.44,-4.72,;27.35,-3.63,;28.05,-6.21,;32.21,-.94,;31.12,.14,;29.63,-.26,;31.52,1.63,;30.43,2.72,;30.82,4.21,;32.31,4.61,;32.71,6.09,;31.62,7.18,;30.13,6.78,;29.73,5.29,;33,2.03,;34.1,.94,;33.7,-.54,;35.58,1.34,;35.98,2.83,;34.89,3.92,;33.4,3.52,;35.28,5.41,;36.67,.26,;38.16,.66,;38.56,2.15,;39.25,-.43,;40.74,-.03,;41.83,-1.12,;41.43,-2.6,;43.31,-.72,;43.71,.77,;45.2,1.17,;45.59,2.66,;46.72,.93,;44.4,-1.8,;45.89,-1.4,;46.29,.09,;46.98,-2.49,;46.59,-3.98,;47.68,-5.07,;49.11,-5.62,;47.28,-6.55,;48.47,-2.09,;49.56,-3.18,;49.16,-4.67,;51.05,-2.78,;51.44,-1.29,;52.93,-.89,;54.13,-1.86,;55.42,-1.01,;55.02,.47,;53.48,.55,;52.14,-3.86,;53.62,-3.46,;54.82,-2.49,;54.71,-4.55,;54.32,-6.04,;52.83,-6.44,;56.2,-4.15,;57.29,-5.24,;56.9,-6.73,;58.78,-4.84,;59.18,-3.35,;58.08,-2.26,;58.48,-.77,;59.97,-.37,;57.39,.31,;59.87,-5.92,;61.36,-5.52,;61.75,-4.04,;62.45,-6.61,;63.93,-6.21,;65.02,-7.3,;66.51,-6.9,;66.91,-5.41,;67.6,-7.98,;67.21,-9.47,;68.3,-10.56,;67.9,-12.05,;68.99,-13.14,;68.59,-14.62,;67.11,-15.02,;69.68,-15.71,;69.09,-7.58,;69.49,-6.1,;68.39,-5.01,;70.97,-5.7,;71.52,-4.26,;73.06,-4.34,;73.46,-5.82,;72.17,-6.66,;72.09,-8.2,;70.72,-8.9,;73.38,-9.04,;74.76,-8.34,;76.05,-9.17,;75.97,-10.71,;77.26,-11.55,;78.63,-10.85,;78.71,-9.31,;77.42,-8.47,;73.31,-10.58,;74.6,-11.41,;74.52,-12.95,;76.12,-11.65,;34.99,-11.25,;36.47,-10.85,;34.59,-12.74,;33.15,-13.29,;33.24,-14.83,;34.72,-15.22,;35.56,-13.93,;37.1,-13.85,;37.8,-12.47,;37.94,-15.14,;39.48,-15.06,;40.17,-13.68,;39.33,-12.39,;40.03,-11.02,;39.19,-9.73,;41.57,-10.94,;40.32,-16.35,;39.62,-17.72,;41.86,-16.26,;42.7,-17.55,;42,-18.93,;40.46,-19.01,;39.76,-20.38,;40.6,-21.67,;38.23,-20.47,;44.23,-17.47,;44.93,-16.1,;45.07,-18.76,;46.61,-18.68,;47.31,-17.31,;48.85,-17.22,;49.69,-18.51,;51.23,-18.43,;51.92,-17.06,;53.46,-16.97,;51.08,-15.77,;49.54,-15.85,;47.45,-19.97,;46.76,-21.34,;48.99,-19.89,;49.83,-21.18,;49.13,-22.55,;49.97,-23.84,;49.28,-25.21,;51.51,-23.76,;51.37,-21.09,;52.07,-19.72,;52.21,-22.38,;53.75,-22.3,;54.59,-23.59,;56.13,-23.51,;56.97,-24.8,;56.27,-26.17,;58.5,-24.72,;54.44,-20.93,;53.6,-19.64,;55.98,-20.85,)|
Show InChI InChI=1S/C114H160N28O40/c1-6-58(4)95(112(180)142-44-16-23-82(142)110(178)131-69(34-40-91(156)157)99(167)128-68(33-39-90(154)155)100(168)134-74(47-62-26-28-64(145)29-27-62)104(172)133-72(45-57(2)3)102(170)132-71(113(181)182)31-37-85(116)148)140-101(169)70(35-41-92(158)159)129-98(166)67(32-38-89(152)153)130-103(171)73(46-60-17-9-7-10-18-60)135-107(175)78(52-94(162)163)126-88(151)54-122-96(164)77(51-93(160)161)138-106(174)76(50-86(117)149)137-105(173)75(49-63-53-120-56-123-63)136-108(176)80(55-143)139-97(165)66(30-36-84(115)147)125-87(150)25-13-24-83(146)65(21-14-42-121-114(118)119)127-109(177)81-22-15-43-141(81)111(179)79(124-59(5)144)48-61-19-11-8-12-20-61/h7-12,17-20,26-29,53,56-58,65-82,95,143,145H,6,13-16,21-25,30-52,54-55H2,1-5H3,(H2,115,147)(H2,116,148)(H2,117,149)(H,120,123)(H,122,164)(H,124,144)(H,125,150)(H,126,151)(H,127,177)(H,128,167)(H,129,166)(H,130,171)(H,131,178)(H,132,170)(H,133,172)(H,134,168)(H,135,175)(H,136,176)(H,137,173)(H,138,174)(H,139,165)(H,140,169)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,181,182)(H4,118,119,121)/t58-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,95-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc


J Med Chem 35: 3331-41 (1992)


BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
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