new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 857 hits with Last Name = 'witherington' 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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0800 -57.1n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8337
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.110 -56.3n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444496
PNG
(CHEMBL3092650)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.148n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8339
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.190 -54.9n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444491
PNG
(CHEMBL3092823)
Show SMILES O=C1CCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H25N3O2/c26-22-10-13-25(22)19-5-7-21(23-15-19)27-20-6-4-16-8-11-24(18-2-1-3-18)12-9-17(16)14-20/h4-7,14-15,18H,1-3,8-13H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444496
PNG
(CHEMBL3092650)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.363n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.5 -52.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17156
PNG
(3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.501 -52.5n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444500
PNG
(CHEMBL3092834)
Show SMILES Cc1nnc(o1)-c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H24N4O2/c1-15-24-25-22(27-15)18-6-8-21(23-14-18)28-20-7-5-16-9-11-26(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19808
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O7/c1-22(2)16-26(35-32(41)43-20-24-12-8-6-9-13-24)30(39)34-27-18-37(19-29(27)38)31(40)28(17-23(3)4)36(5)33(42)44-21-25-14-10-7-11-15-25/h6-15,22-23,26-28H,16-21H2,1-5H3,(H,34,39)(H,35,41)/t26-,27?,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.600 -52.1n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444507
PNG
(CHEMBL3092826)
Show SMILES CC(C)NC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H29N3O2/c1-16(2)25-23(27)19-7-9-22(24-15-19)28-21-8-6-17-10-12-26(20-4-3-5-20)13-11-18(17)14-21/h6-9,14-16,20H,3-5,10-13H2,1-2H3,(H,25,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444509
PNG
(CHEMBL3092840)
Show SMILES O=C(N1CCCC1)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24(27-12-1-2-13-27)20-7-9-23(25-17-20)29-22-8-6-18-10-14-26(21-4-3-5-21)15-11-19(18)16-22/h6-9,16-17,21H,1-5,10-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444505
PNG
(CHEMBL3092828)
Show SMILES CC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C21H24N2O2/c1-15(24)21-8-7-20(14-22-21)25-19-6-5-16-9-11-23(18-3-2-4-18)12-10-17(16)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.631n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50247054
PNG
(6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.676n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17196
PNG
((3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES COc1cc(CC(=O)Nc2ccc(cc2)[C@H](C)CC(O)=O)ccc1NC(=O)Nc1ccccc1C |r|
Show InChI InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17175
PNG
((3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.790n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17169
PNG
((3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.790 -51.4n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444495
PNG
(CHEMBL3092651)
Show SMILES O=C1OCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C22H25N3O3/c26-22-25(12-13-27-22)19-5-7-21(23-15-19)28-20-6-4-16-8-10-24(18-2-1-3-18)11-9-17(16)14-20/h4-7,14-15,18H,1-3,8-13H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444489
PNG
(CHEMBL3092825)
Show SMILES O=C1CCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24-6-3-13-27(24)21-8-10-23(25-17-21)29-22-9-7-18-11-14-26(15-12-19(18)16-22)20-4-1-2-5-20/h7-10,16-17,20H,1-6,11-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.832n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8338
PNG
(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.950 -51.0n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1021/jm070566z
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17170
PNG
((3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444506
PNG
(CHEMBL3092827)
Show SMILES CC(=O)Nc1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-15(25)23-18-6-8-21(22-14-18)26-20-7-5-16-9-11-24(19-3-2-4-19)12-10-17(16)13-20/h5-8,13-14,19H,2-4,9-12H2,1H3,(H,23,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444494
PNG
(CHEMBL3092820)
Show SMILES CN1CCN(C1=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C23H28N4O2/c1-25-13-14-27(23(25)28)20-6-8-22(24-16-20)29-21-7-5-17-9-11-26(19-3-2-4-19)12-10-18(17)15-21/h5-8,15-16,19H,2-4,9-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17168
PNG
((3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17167
PNG
((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1 -50.9n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17174
PNG
((3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from rat histamine H3 receptor expressed in HEK293 cells after 45 mins by liquid scintillation spectromet...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17154
PNG
(3-{4-[(3-{3-methoxy-4-[(phenylcarbamoyl)amino]phen...)
Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.58 -49.7n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19813
PNG
(benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(qui...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C(=O)C1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
1.60 -49.7n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444493
PNG
(CHEMBL3092821)
Show SMILES O[C@H]1CN(C(=O)C1)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1 |r|
Show InChI InChI=1S/C23H27N3O3/c27-20-13-23(28)26(15-20)19-5-7-22(24-14-19)29-21-6-4-16-8-10-25(18-2-1-3-18)11-9-17(16)12-21/h4-7,12,14,18,20,27H,1-3,8-11,13,15H2/t20-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19811
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
1.90 -49.3n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17164
PNG
(3-(4-{[3-(4-{[(2,6-dimethylphenyl)carbamoyl]amino}...)
Show SMILES COc1cc(ccc1NC(=O)Nc1c(C)cccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-7-21(2)29(20)33-31(38)32-26-15-14-24(18-27(26)39-3)25-8-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-28(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17172
PNG
((3R)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...)
Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r|
Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17177
PNG
((3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
2 -49.2n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 2256-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.025
BindingDB Entry DOI: 10.7270/Q2125QWV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444510
PNG
(CHEMBL3092839)
Show SMILES NC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C20H23N3O2/c21-20(24)16-5-7-19(22-13-16)25-18-6-4-14-8-10-23(17-2-1-3-17)11-9-15(14)12-18/h4-7,12-13,17H,1-3,8-11H2,(H2,21,24)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PubMed
2.30 -48.8n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444492
PNG
(CHEMBL3092822)
Show SMILES CC1CCC(=O)N1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c1-17-5-10-24(28)27(17)21-7-9-23(25-16-21)29-22-8-6-18-11-13-26(20-3-2-4-20)14-12-19(18)15-22/h6-9,15-17,20H,2-5,10-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444497
PNG
(CHEMBL3092649)
Show SMILES C1CC(C1)N1CCc2ccc(Oc3ccc(cn3)-c3cc[nH]n3)cc2CC1
Show InChI InChI=1S/C22H24N4O/c1-2-19(3-1)26-12-9-16-4-6-20(14-17(16)10-13-26)27-22-7-5-18(15-23-22)21-8-11-24-25-21/h4-8,11,14-15,19H,1-3,9-10,12-13H2,(H,24,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444490
PNG
(CHEMBL3092824)
Show SMILES O=C1CCCCN1c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H29N3O2/c28-24-6-1-2-13-27(24)21-8-10-23(25-17-21)29-22-9-7-18-11-14-26(20-4-3-5-20)15-12-19(18)16-22/h7-10,16-17,20H,1-6,11-15H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444499
PNG
(CHEMBL3092835)
Show SMILES Cc1noc(C)c1-c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C24H27N3O2/c1-16-24(17(2)29-26-16)20-7-9-23(25-15-20)28-22-8-6-18-10-12-27(21-4-3-5-21)13-11-19(18)14-22/h6-9,14-15,21H,3-5,10-13H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17165
PNG
(3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O
Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17176
PNG
((3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17181
PNG
((3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r|
Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17166
PNG
((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...)
Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r|
Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.51 -48.6n/an/an/an/an/a7.522



GlaxoSmithKline



Assay Description
J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...


Bioorg Med Chem Lett 16: 5538-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.044
BindingDB Entry DOI: 10.7270/Q24Q7S8V
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.60 -48.5n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50247054
PNG
(6-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1ccc(Oc2ccc3CCN(CCc3c2)C2CCC2)nc1
Show InChI InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
2.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50444498
PNG
(CHEMBL3092648)
Show SMILES C1CC(C1)N1CCc2ccc(Oc3ccc(cn3)-n3cccn3)cc2CC1
Show InChI InChI=1S/C22H24N4O/c1-3-19(4-1)25-13-9-17-5-7-21(15-18(17)10-14-25)27-22-8-6-20(16-23-22)26-12-2-11-24-26/h2,5-8,11-12,15-16,19H,1,3-4,9-10,13-14H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillatio...


Bioorg Med Chem Lett 23: 6890-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.090
BindingDB Entry DOI: 10.7270/Q2PZ5B83
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2177-80 (2001)


BindingDB Entry DOI: 10.7270/Q2BP023S
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 857 total )  |  Next  |  Last  >>
Jump to: