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Compile Data Set for Download or QSAR

Found 1264 hits with Last Name = 'zheng' and Initial = 's'   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM320260
PNG
(US10174020, Compound 8-1)
Show SMILES OC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(cc(=O)n34)-c3cc(Cl)ccc3-n3cnnn3)ccc2[nH]1 |r|
PDB
MMDB

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2n/an/an/an/an/an/an/an/a



SICHUAN HAISCO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US10174020 (2019)


BindingDB Entry DOI: 10.7270/Q2BK1FGM
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50277511
PNG
(3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:22|
Show InChI InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human NK3 receptor


J Med Chem 52: 3039-46 (2009)


Article DOI: 10.1021/jm8016514
BindingDB Entry DOI: 10.7270/Q2FX79BT
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50277511
PNG
(3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc(F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:22|
Show InChI InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human NK2 receptor


J Med Chem 52: 3039-46 (2009)


Article DOI: 10.1021/jm8016514
BindingDB Entry DOI: 10.7270/Q2FX79BT
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386351
PNG
(CHEMBL2048589)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCCC(=C1)c1ccccn1 |c:24|
Show InChI InChI=1S/C22H30N6S/c1-4-12-26(13-5-1)19-9-15-27(16-10-19)21-24-25-22(29-21)28-14-6-7-18(17-28)20-8-2-3-11-23-20/h2-3,8,11,17,19H,1,4-7,9-10,12-16H2
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386346
PNG
(CHEMBL2048594)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1ccccn1
Show InChI InChI=1S/C21H30N6OS/c1-4-10-25(11-5-1)17-7-12-26(13-8-17)20-23-24-21(29-20)27-14-15-28-19(16-27)18-6-2-3-9-22-18/h2-3,6,9,17,19H,1,4-5,7-8,10-16H2
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386364
PNG
(CHEMBL2048592)
Show SMILES FC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C22H31FN6S/c23-22(19-7-2-3-11-24-19)10-6-14-29(17-22)21-26-25-20(30-21)28-15-8-18(9-16-28)27-12-4-1-5-13-27/h2-3,7,11,18H,1,4-6,8-10,12-17H2
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386346
PNG
(CHEMBL2048594)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1ccccn1
Show InChI InChI=1S/C21H30N6OS/c1-4-10-25(11-5-1)17-7-12-26(13-8-17)20-23-24-21(29-20)27-14-15-28-19(16-27)18-6-2-3-9-22-18/h2-3,6,9,17,19H,1,4-5,7-8,10-16H2
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM320262
PNG
(5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-...)
Show SMILES OC(=O)c1cc2cc(NC(=O)C(Cc3ccccc3)n3ccc(cc3=O)-c3cc(Cl)ccc3-n3cnnn3)ccc2[nH]1
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4n/an/an/an/an/an/an/an/a



SICHUAN HAISCO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US10174020 (2019)


BindingDB Entry DOI: 10.7270/Q2BK1FGM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386351
PNG
(CHEMBL2048589)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCCC(=C1)c1ccccn1 |c:24|
Show InChI InChI=1S/C22H30N6S/c1-4-12-26(13-5-1)19-9-15-27(16-10-19)21-24-25-22(29-21)28-14-6-7-18(17-28)20-8-2-3-11-23-20/h2-3,8,11,17,19H,1,4-7,9-10,12-16H2
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386346
PNG
(CHEMBL2048594)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1ccccn1
Show InChI InChI=1S/C21H30N6OS/c1-4-10-25(11-5-1)17-7-12-26(13-8-17)20-23-24-21(29-20)27-14-15-28-19(16-27)18-6-2-3-9-22-18/h2-3,6,9,17,19H,1,4-5,7-8,10-16H2
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
PDB
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5.60n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386364
PNG
(CHEMBL2048592)
Show SMILES FC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C22H31FN6S/c23-22(19-7-2-3-11-24-19)10-6-14-29(17-22)21-26-25-20(30-21)28-15-8-18(9-16-28)27-12-4-1-5-13-27/h2-3,7,11,18H,1,4-6,8-10,12-17H2
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386347
PNG
(CHEMBL2048595)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1cnccn1
Show InChI InChI=1S/C20H29N7OS/c1-2-8-25(9-3-1)16-4-10-26(11-5-16)19-23-24-20(29-19)27-12-13-28-18(15-27)17-14-21-6-7-22-17/h6-7,14,16,18H,1-5,8-13,15H2
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM320255
PNG
(N-(2-carboxyindol-5-yl)-7-(5-chloro-2-(1H-tetrazol...)
Show SMILES OC(=O)c1cc2cc(NC(=O)C3CCc4cc(cc(=O)n34)-c3cc(Cl)ccc3-n3cnnn3)ccc2[nH]1
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9n/an/an/an/an/an/an/an/a



SICHUAN HAISCO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US10174020 (2019)


BindingDB Entry DOI: 10.7270/Q2BK1FGM
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386350
PNG
(CHEMBL2048590)
Show SMILES COC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C23H34N6OS/c1-30-23(20-8-3-4-12-24-20)11-7-15-29(18-23)22-26-25-21(31-22)28-16-9-19(10-17-28)27-13-5-2-6-14-27/h3-4,8,12,19H,2,5-7,9-11,13-18H2,1H3
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386346
PNG
(CHEMBL2048594)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1ccccn1
Show InChI InChI=1S/C21H30N6OS/c1-4-10-25(11-5-1)17-7-12-26(13-8-17)20-23-24-21(29-20)27-14-15-28-19(16-27)18-6-2-3-9-22-18/h2-3,6,9,17,19H,1,4-5,7-8,10-16H2
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386353
PNG
(CHEMBL2048587)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCC=C(C1)c1ccccn1 |c:23|
Show InChI InChI=1S/C22H30N6S/c1-4-12-26(13-5-1)19-9-15-27(16-10-19)21-24-25-22(29-21)28-14-6-7-18(17-28)20-8-2-3-11-23-20/h2-3,7-8,11,19H,1,4-6,9-10,12-17H2
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386352
PNG
(CHEMBL2048588)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCC=C(C1)c1ncccn1 |c:23|
Show InChI InChI=1S/C21H29N7S/c1-2-11-26(12-3-1)18-7-14-27(15-8-18)20-24-25-21(29-20)28-13-4-6-17(16-28)19-22-9-5-10-23-19/h5-6,9-10,18H,1-4,7-8,11-16H2
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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14n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM320258
PNG
(N-(2-carboxyindol-5-yl)-2-(4-(5-chloro-2-(1H-tetra...)
Show SMILES CC(C)(C)OC(=O)c1cc2cc(NC(=O)Cn3ccc(cc3=O)-c3cc(Cl)ccc3-n3cnnn3)ccc2[nH]1
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14n/an/an/an/an/an/an/an/a



SICHUAN HAISCO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US10174020 (2019)


BindingDB Entry DOI: 10.7270/Q2BK1FGM
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386359
PNG
(CHEMBL2048581)
Show SMILES FC1(F)CCN(CC1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C17H27F2N5S/c18-17(19)6-12-24(13-7-17)16-21-20-15(25-16)23-10-4-14(5-11-23)22-8-2-1-3-9-22/h14H,1-13H2
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386347
PNG
(CHEMBL2048595)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1cnccn1
Show InChI InChI=1S/C20H29N7OS/c1-2-8-25(9-3-1)16-4-10-26(11-5-16)19-23-24-20(29-19)27-12-13-28-18(15-27)17-14-21-6-7-22-17/h6-7,14,16,18H,1-5,8-13,15H2
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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16n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM320256
PNG
(N-(2-carboxyindol-5-yl)-2-(5-chloro-2-(1H-tetrazol...)
Show SMILES CC(C)(C)OC(=O)c1cc2cc(NC(=O)C3CCc4nc(cc(=O)n34)-c3cc(Cl)ccc3-n3cnnn3)ccc2[nH]1
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17n/an/an/an/an/an/an/an/a



SICHUAN HAISCO PHARMACEUTICAL CO., LTD.

US Patent




US Patent US10174020 (2019)


BindingDB Entry DOI: 10.7270/Q2BK1FGM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386359
PNG
(CHEMBL2048581)
Show SMILES FC1(F)CCN(CC1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C17H27F2N5S/c18-17(19)6-12-24(13-7-17)16-21-20-15(25-16)23-10-4-14(5-11-23)22-8-2-1-3-9-22/h14H,1-13H2
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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20n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386362
PNG
(CHEMBL2048412)
Show SMILES O=C1N(CCCN1c1ccccc1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C22H30N6OS/c29-22-27(19-8-3-1-4-9-19)14-7-15-28(22)21-24-23-20(30-21)26-16-10-18(11-17-26)25-12-5-2-6-13-25/h1,3-4,8-9,18H,2,5-7,10-17H2
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50113259
PNG
(CHEMBL3601433)
Show SMILES Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3
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30n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386362
PNG
(CHEMBL2048412)
Show SMILES O=C1N(CCCN1c1ccccc1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C22H30N6OS/c29-22-27(19-8-3-1-4-9-19)14-7-15-28(22)21-24-23-20(30-21)26-16-10-18(11-17-26)25-12-5-2-6-13-25/h1,3-4,8-9,18H,2,5-7,10-17H2
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32n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386346
PNG
(CHEMBL2048594)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCOC(C1)c1ccccn1
Show InChI InChI=1S/C21H30N6OS/c1-4-10-25(11-5-1)17-7-12-26(13-8-17)20-23-24-21(29-20)27-14-15-28-19(16-27)18-6-2-3-9-22-18/h2-3,6,9,17,19H,1,4-5,7-8,10-16H2
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34n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386363
PNG
(CHEMBL2048411)
Show SMILES O=C1N(CCN1c1nnc(s1)N1CCC(CC1)N1CCCCC1)C1CCCC1
Show InChI InChI=1S/C20H32N6OS/c27-20-25(17-6-2-3-7-17)14-15-26(20)19-22-21-18(28-19)24-12-8-16(9-13-24)23-10-4-1-5-11-23/h16-17H,1-15H2
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34n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386354
PNG
(CHEMBL2048586)
Show SMILES CC1CN(CC(C)O1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H31N5OS/c1-14-12-23(13-15(2)24-14)18-20-19-17(25-18)22-10-6-16(7-11-22)21-8-4-3-5-9-21/h14-16H,3-13H2,1-2H3
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35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386357
PNG
(CHEMBL2048583)
Show SMILES COC1CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H31N5OS/c1-24-16-6-5-11-23(14-16)18-20-19-17(25-18)22-12-7-15(8-13-22)21-9-3-2-4-10-21/h15-16H,2-14H2,1H3
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37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50113261
PNG
(CHEMBL3601435)
Show SMILES O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H11NO2/c20-16-11-17(12-5-2-1-3-6-12)21-18-13-7-4-10-19-15(13)9-8-14(16)18/h1-11H
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40n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386352
PNG
(CHEMBL2048588)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCC=C(C1)c1ncccn1 |c:23|
Show InChI InChI=1S/C21H29N7S/c1-2-11-26(12-3-1)18-7-14-27(15-8-18)20-24-25-21(29-20)28-13-4-6-17(16-28)19-22-9-5-10-23-19/h5-6,9-10,18H,1-4,7-8,11-16H2
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44n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50113260
PNG
(CHEMBL3601434)
Show SMILES Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3
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44n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
PDB

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45n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386356
PNG
(CHEMBL2048584)
Show SMILES OC1CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C17H29N5OS/c23-15-5-4-10-22(13-15)17-19-18-16(24-17)21-11-6-14(7-12-21)20-8-2-1-3-9-20/h14-15,23H,1-13H2
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46n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386357
PNG
(CHEMBL2048583)
Show SMILES COC1CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H31N5OS/c1-24-16-6-5-11-23(14-16)18-20-19-17(25-18)22-12-7-15(8-13-22)21-9-3-2-4-10-21/h15-16H,2-14H2,1H3
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46n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50333504
PNG
(1-(5-(1,4'-bipiperidin-1'-yl)-1,3,4-thiadiazol-2-y...)
Show SMILES O=C(NC1CCCC1)Nc1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H30N6OS/c25-16(19-14-6-2-3-7-14)20-17-21-22-18(26-17)24-12-8-15(9-13-24)23-10-4-1-5-11-23/h14-15H,1-13H2,(H2,19,20,21,25)
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47n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386353
PNG
(CHEMBL2048587)
Show SMILES C1CCN(CC1)C1CCN(CC1)c1nnc(s1)N1CCC=C(C1)c1ccccn1 |c:23|
Show InChI InChI=1S/C22H30N6S/c1-4-12-26(13-5-1)19-9-15-27(16-10-19)21-24-25-22(29-21)28-14-6-7-18(17-28)20-8-2-3-11-23-20/h2-3,7-8,11,19H,1,4-6,9-10,12-17H2
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49n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50333504
PNG
(1-(5-(1,4'-bipiperidin-1'-yl)-1,3,4-thiadiazol-2-y...)
Show SMILES O=C(NC1CCCC1)Nc1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H30N6OS/c25-16(19-14-6-2-3-7-14)20-17-21-22-18(26-17)24-12-8-15(9-13-24)23-10-4-1-5-11-23/h14-15H,1-13H2,(H2,19,20,21,25)
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49n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386354
PNG
(CHEMBL2048586)
Show SMILES CC1CN(CC(C)O1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C18H31N5OS/c1-14-12-23(13-15(2)24-14)18-20-19-17(25-18)22-10-6-16(7-11-22)21-8-4-3-5-9-21/h14-16H,3-13H2,1-2H3
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53n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50386349
PNG
(CHEMBL2048591)
Show SMILES OC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C22H32N6OS/c29-22(19-7-2-3-11-23-19)10-6-14-28(17-22)21-25-24-20(30-21)27-15-8-18(9-16-27)26-12-4-1-5-13-26/h2-3,7,11,18,29H,1,4-6,8-10,12-17H2
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53n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386363
PNG
(CHEMBL2048411)
Show SMILES O=C1N(CCN1c1nnc(s1)N1CCC(CC1)N1CCCCC1)C1CCCC1
Show InChI InChI=1S/C20H32N6OS/c27-20-25(17-6-2-3-7-17)14-15-26(20)19-22-21-18(28-19)24-12-8-16(9-13-24)23-10-4-1-5-11-23/h16-17H,1-15H2
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53n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
PDB
MMDB

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53n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386350
PNG
(CHEMBL2048590)
Show SMILES COC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C23H34N6OS/c1-30-23(20-8-3-4-12-24-20)11-7-15-29(18-23)22-26-25-21(31-22)28-16-9-19(10-17-28)27-13-5-2-6-14-27/h3-4,8,12,19H,2,5-7,9-11,13-18H2,1H3
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386349
PNG
(CHEMBL2048591)
Show SMILES OC1(CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1)c1ccccn1
Show InChI InChI=1S/C22H32N6OS/c29-22(19-7-2-3-11-23-19)10-6-14-28(17-22)21-25-24-20(30-21)27-15-8-18(9-16-27)26-12-4-1-5-13-26/h2-3,7,11,18,29H,1,4-6,8-10,12-17H2
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55n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Mus musculus)
BDBM50386355
PNG
(CHEMBL2048585)
Show SMILES FC1CCCN(C1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C17H28FN5S/c18-14-5-4-10-23(13-14)17-20-19-16(24-17)22-11-6-15(7-12-22)21-8-2-1-3-9-21/h14-15H,1-13H2
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56n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from mouse recombinant histamine H3 receptor after 30 mins by scintillation counting


ACS Med Chem Lett 3: 198-202 (2012)


Article DOI: 10.1021/ml200250t
BindingDB Entry DOI: 10.7270/Q2736S0M
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
PDB
MMDB

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58n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
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