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

Found 5173 hits with Last Name = 'miller' and Initial = 'a'   
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
Cathepsin K


(Homo sapiens (Human))
BDBM50167296
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-ethylhyd...)
Show SMILES CCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C13H23N3O2/c1-3-16(10-14)15-13(17)18-11(2)9-12-7-5-4-6-8-12/h11-12H,3-9H2,1-2H3,(H,15,17)/t11-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167302
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isobutyl...)
Show SMILES CC(C)CN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-12(2)10-18(11-16)17-15(19)20-13(3)9-14-7-5-4-6-8-14/h12-14H,4-10H2,1-3H3,(H,17,19)/t13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167295
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-propylhy...)
Show SMILES CCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C14H25N3O2/c1-3-9-17(11-15)16-14(18)19-12(2)10-13-7-5-4-6-8-13/h12-13H,3-10H2,1-2H3,(H,16,18)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167298
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-benzyl-2-cyanohy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(Cc1ccccc1)C#N
Show InChI InChI=1S/C18H25N3O2/c1-15(12-16-8-4-2-5-9-16)23-18(22)20-21(14-19)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-13H2,1H3,(H,20,22)/t15-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167303
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-butyl-2-cyanohyd...)
Show SMILES CCCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-3-4-10-18(12-16)17-15(19)20-13(2)11-14-8-6-5-7-9-14/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00700n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167289
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00900n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167290
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C
Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0190n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50167289
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0250n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0320n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0360n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50417287
PNG
(Aloxi | Aurothioglucose | PALONOSETRON | PALONOSET...)
Show SMILES O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |wU:4.14,wD:14.16,(.24,-11.26,;.24,-12.8,;1.58,-13.56,;1.58,-15.1,;.24,-15.88,;.24,-17.42,;-1.09,-18.19,;-2.42,-17.42,;-2.42,-15.88,;-3.77,-15.1,;-3.77,-13.56,;-2.43,-12.78,;-1.09,-13.56,;-1.09,-15.1,;2.91,-12.8,;2.91,-11.26,;4.25,-10.49,;5.58,-11.26,;5.58,-12.8,;4.25,-13.56,;4.79,-12.41,;3.77,-11.79,)|
Show InChI InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PubMed
0.0400n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0720n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against rat cathepsin K


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50167289
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0770n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50427363
PNG
(CHEMBL2326002)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50427364
PNG
(CHEMBL2326001)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1F |r|
Show InChI InChI=1S/C20H24F2N6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-14(22)9-13(21)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50427365
PNG
(CHEMBL2326000)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1CO |r|
Show InChI InChI=1S/C21H27FN6O2/c1-12(2)21(3,30)16-10-28(8-7-23-16)20-13(11-29)9-15(22)18(25-20)17-14-5-4-6-24-19(14)27-26-17/h4-6,9,12,16,23,29-30H,7-8,10-11H2,1-3H3,(H,24,26,27)/t16-,21+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50427367
PNG
(CHEMBL2325998)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O |r|
Show InChI InChI=1S/C20H25FN6O2/c1-11(2)20(3,29)15-10-27(8-7-22-15)19-14(28)9-13(21)17(24-19)16-12-5-4-6-23-18(12)26-25-16/h4-6,9,11,15,22,28-29H,7-8,10H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000453
PNG
(CHEMBL540055)
Show SMILES Cl.COc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Show InChI InChI=1S/C17H20N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3;1H/t15-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.160n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000523
PNG
(CHEMBL544784)
Show SMILES Cl.O=c1n(cc2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wU:15.16,(5.24,-.81,;-3.74,.62,;-2.67,,;-2.67,-1.54,;-1.33,-2.33,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,)|
Show InChI InChI=1S/C19H22N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,11,13,17H,1,3,5,7-10,12H2;1H/t17-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
0.160n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000450
PNG
(CHEMBL542669)
Show SMILES Cl.COc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Show InChI InChI=1S/C17H22N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,12,15H,5-11H2,1H3;1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.200n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000471
PNG
(CHEMBL542900)
Show SMILES Cl.CCc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Show InChI InChI=1S/C18H22N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3;1H/t17-;/m1./s1
PDB

UniProtKB/SwissProt

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



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000457
PNG
(CHEMBL542904)
Show SMILES Cl.CCc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Show InChI InChI=1S/C18H24N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,14,17H,2,6-12H2,1H3;1H
PDB

UniProtKB/SwissProt

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



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50427370
PNG
(CHEMBL2326007)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
Show InChI InChI=1S/C20H25FN6O/c1-12(2)20(3,28)15-11-27(10-9-22-15)16-7-6-14(21)18(24-16)17-13-5-4-8-23-19(13)26-25-17/h4-8,12,15,22,28H,9-11H2,1-3H3,(H,23,25,26)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQGSVRRRV as substrate after 60 mins by scintillation counting analysis...


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50167288
PNG
((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...)
Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.25n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50271820
PNG
(1-(2-iodophenyl)-N-methyl-N-(3-fluoropropyl)-3-iso...)
Show SMILES CN(CCCF)C(=O)c1cc2ccccc2c(n1)-c1ccccc1I
Show InChI InChI=1S/C20H18FIN2O/c1-24(12-6-11-21)20(25)18-13-14-7-2-3-8-15(14)19(23-18)16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.260n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane


Bioorg Med Chem 16: 6145-55 (2008)


Article DOI: 10.1016/j.bmc.2008.04.046
BindingDB Entry DOI: 10.7270/Q26Q1Z4G
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411736
PNG
(CHEMBL271225)
Show SMILES CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-14(2)12-19(26)20(23)22-18(21(24)25)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.280n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.048
BindingDB Entry DOI: 10.7270/Q2GT5PCB
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000460
PNG
(CHEMBL540057)
Show SMILES Cl.[H][C@]12CCCc3cccc(C(=O)N(C1)C1CN4CCC1CC4)c23 |r,wD:2.0,(5.24,-.81,;,-2.57,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;-2.67,,;-3.74,.62,;-2.67,-1.54,;-1.33,-2.33,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;)|
Show InChI InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17?;/m0./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
0.320n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000475
PNG
(CHEMBL555068)
Show SMILES Cl.Cc1cccc2C(=O)N(CCc12)[C@@H]1CN2CCC1CC2 |r,wU:13.13,(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)|
Show InChI InChI=1S/C17H22N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,13,16H,5-11H2,1H3;1H/t16-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.320n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50231010
PNG
(CHEMBL312066)
Show SMILES CCCCc1c(Oc2ccc(cc2)-c2ccccc2-c2nn[nH]n2)nc2c(C(O)=O)c(OCC)ccc2[n+]1[O-]
PDB
MMDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




J Med Chem 36: 2335-42 (1993)


Article DOI: 10.1021/jm00068a010
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000455
PNG
(CHEMBL2093898)
Show SMILES Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc12 |r,wD:8.6,(8.85,2.41,;2.14,-2.4,;1.76,-1.23,;2.65,.02,;1.76,1.23,;2.24,2.69,;1.42,3.61,;3.74,3.01,;4.22,4.47,;3.12,5.65,;3.61,7.18,;4.97,6.47,;4.61,5.26,;5.81,4.78,;6.29,6.32,;5.19,7.52,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,)|
Show InChI InChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.400n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000469
PNG
(CHEMBL542903)
Show SMILES Cl.O=c1n(cc2CCCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:16.17,(10.72,2.93,;3,5.97,;2.65,4.82,;3.7,3.7,;3.24,2.21,;1.74,1.87,;1.52,.37,;.18,-.4,;-.81,,;-1.5,1.28,;-.79,2.68,;-1.84,3.81,;-1.39,5.27,;.1,5.61,;1.15,4.48,;.69,3,;5.16,4.04,;5.59,5.56,;7.12,5.92,;7.21,4.43,;6.03,4.11,;6.23,2.87,;7.76,3.25,;8.21,4.78,)|
Show InChI InChI=1S/C20H24N2O.ClH/c23-20-17-7-3-6-15-4-1-2-5-16(19(15)17)12-22(20)18-13-21-10-8-14(18)9-11-21;/h3,6-7,12,14,18H,1-2,4-5,8-11,13H2;1H/t18-;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.400n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50167290
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C
Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.460n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin H using L-Arg-b-naphthalamide


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000445
PNG
(CHEMBL555038)
Show SMILES Cl.Cc1cccc2c1ccn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Show InChI InChI=1S/C17H20N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,7,10,13,16H,5-6,8-9,11H2,1H3;1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.630n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000462
PNG
(CHEMBL545719)
Show SMILES Cl.O=c1n(cc2CCc3cccc1c23)C1CN2CCC1CC2 |(5.29,-.99,;-1.31,-3.3,;-1.32,-2.04,;-2.66,-1.28,;-2.66,.25,;-1.32,1.01,;-1.01,2.56,;.94,2.54,;1.34,1.01,;2.67,.25,;2.67,-1.28,;1.34,-2.04,;,-1.28,;,.25,;-4.01,-2.07,;-3.97,-3.71,;-5.39,-4.55,;-5.94,-3.08,;-4.85,-2.41,;-5.43,-1.23,;-6.85,-2.08,;-6.82,-3.74,)|
Show InChI InChI=1S/C18H20N2O.ClH/c21-18-15-3-1-2-13-4-5-14(17(13)15)10-20(18)16-11-19-8-6-12(16)7-9-19;/h1-3,10,12,16H,4-9,11H2;1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.630n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50167290
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C
Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50449636
PNG
(BRL-43694 | GRANISETRON | Kytril | LY-278584 | San...)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@H](C1)NC(=O)c1nn(C)c3ccccc13)N2C |r,TLB:24:23:8.9.7:2.4.3|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem
PubMed
0.790n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000446
PNG
(CHEMBL88565)
Show SMILES CN1C2CCC1CC(C2)n1cc2CCCc3cccc(c23)c1=O |THB:9:7:1:3.4|
Show InChI InChI=1S/C20H24N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-6-2-4-13-5-3-7-18(19(13)14)20(22)23/h3,5,7,12,15-17H,2,4,6,8-11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.790n/an/an/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411731
PNG
(CHEMBL257726)
Show SMILES CC[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C19H21NO3S/c1-2-17(24)18(21)20-16(19(22)23)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11,16-17,24H,2,12H2,1H3,(H,20,21)(H,22,23)/t16-,17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 732-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.048
BindingDB Entry DOI: 10.7270/Q2GT5PCB
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50277679
PNG
(CHEMBL484006 | N-(4-(4-(4-tert-butylpiperazin-1-yl...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(CC2)C(C)(C)C)cc1
Show InChI InChI=1S/C25H34N8OS/c1-6-23(34)26-18-7-9-19(10-8-18)35-24-28-20(27-21-15-17(2)30-31-21)16-22(29-24)32-11-13-33(14-12-32)25(3,4)5/h7-10,15-16H,6,11-14H2,1-5H3,(H,26,34)(H2,27,28,29,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B by time dependent kinetic study


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135460
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-4'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-8-10-21(27)11-9-19)14-23(26(22)32-15-24(28)29)18(4)7-5-6-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b6-5+,17-12+,18-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135453
PNG
((2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccs1
Show InChI InChI=1S/C24H26F2O3S/c1-15(2)19-12-18(21-9-6-10-30-21)13-20(24(19)29-14-22(25)26)17(4)8-5-7-16(3)11-23(27)28/h5-13,15,22H,14H2,1-4H3,(H,27,28)/b7-5+,16-11+,17-8-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(RAT)
BDBM50133128
PNG
(5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O |t:18|
Show InChI InChI=1S/C25H32F2O3/c1-15(2)19-12-21(16(3)4)25(30-14-23(26)27)22(13-19)20-8-6-7-18(20)10-9-17(5)11-24(28)29/h9-13,15-16,23H,6-8,14H2,1-5H3,(H,28,29)/b10-9+,17-11+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Rhizopus chinensis pepsin


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid X receptor beta


(Rattus norvegicus)
BDBM50133119
PNG
(5-{2-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O |t:19|
Show InChI InChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50293671
PNG
(CHEMBL561421 | N-(4-(4-(5-cyclopropyl-1H-pyrazol-3...)
Show SMILES CC(=O)Nc1ccc(Sc2nc(Nc3cc(n[nH]3)C3CC3)c3ccccc3n2)cc1
Show InChI InChI=1S/C22H20N6OS/c1-13(29)23-15-8-10-16(11-9-15)30-22-24-18-5-3-2-4-17(18)21(26-22)25-20-12-19(27-28-20)14-6-7-14/h2-5,8-12,14H,6-7H2,1H3,(H,23,29)(H2,24,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.136
BindingDB Entry DOI: 10.7270/Q28K7944
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129719
PNG
(7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-oc...)
Show SMILES COc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C24H34O3/c1-16(13-21(25)26)11-10-12-17(2)19-14-18(23(3,4)5)15-20(22(19)27-9)24(6,7)8/h10-15H,1-9H3,(H,25,26)/b11-10+,16-13+,17-12-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129723
PNG
(7-[2-(2-Fluoro-ethoxy)-3,5-diisopropyl-phenyl]-3-m...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCF)c(c1)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C23H31FO3/c1-15(2)19-13-20(16(3)4)23(27-11-10-24)21(14-19)18(6)9-7-8-17(5)12-22(25)26/h7-9,12-16H,10-11H2,1-6H3,(H,25,26)/b8-7+,17-12+,18-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000468
PNG
(CHEMBL539020)
Show SMILES Cl.Cc1cccc2c1c(C)cn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)|
Show InChI InChI=1S/C18H22N2O.ClH/c1-12-4-3-5-15-17(12)13(2)10-20(18(15)21)16-11-19-8-6-14(16)7-9-19;/h3-5,10,14,16H,6-9,11H2,1-2H3;1H
PDB

UniProtKB/SwissProt

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



Syntex Research

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine


J Med Chem 36: 2645-57 (1993)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2GM88T8
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50427363
PNG
(CHEMBL2326002)
Show SMILES CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
Show InChI InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

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



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PKC epsilon (unknown origin)


J Med Chem 56: 1799-810 (2013)


Article DOI: 10.1021/jm301465a
BindingDB Entry DOI: 10.7270/Q2M046R2
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 5173 total )  |  Next  |  Last  >>
Jump to: