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

Found 6732 hits with Last Name = 'sun' 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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50010096
PNG
(CHEMBL12980 | Hydroxy-diphenyl-acetic acid 1-aza-b...)
Show SMILES OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
Show InChI InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PubMed
0.0450n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]-QNB from guinea pig heart


J Med Chem 38: 473-87 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4V42
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50010096
PNG
(CHEMBL12980 | Hydroxy-diphenyl-acetic acid 1-aza-b...)
Show SMILES OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
Show InChI InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PubMed
0.0510n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]-QNB from guinea pig cerebral cortex


J Med Chem 38: 473-87 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4V42
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035305
PNG
((S)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]...)
Show SMILES CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3/t16-/m0/s1
KEGG

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



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Serotonin 1 (5-HT1) receptor


(Rattus norvegicus (rat))
BDBM50035320
PNG
((+/-)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[...)
Show SMILES CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



University of Göteborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand in CHO-cells (sc)


J Med Chem 36: 2059-65 (1993)


BindingDB Entry DOI: 10.7270/Q2MP52CR
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035320
PNG
((+/-)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[...)
Show SMILES CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035303
PNG
((R)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]...)
Show SMILES CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3/t16-/m1/s1
KEGG

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



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM50044238
PNG
(CHEMBL63449 | S-(-)-1-(8-Dipropylamino-6,7,8,9-tet...)
Show SMILES CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
Show InChI InChI=1S/C20H28N2O/c1-4-10-22(11-5-2)16-8-6-15-7-9-19-20(17(15)12-16)18(13-21-19)14(3)23/h7,9,13,16,21H,4-6,8,10-12H2,1-3H3/t16-/m0/s1
UniProtKB/SwissProt

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



University of Göteborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand in CHO-cells (sc)


J Med Chem 36: 2059-65 (1993)


BindingDB Entry DOI: 10.7270/Q2MP52CR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5HT1A)


(Mus musculus (Mouse))
BDBM50044237
PNG
(CHEMBL65274 | R-(+)-1-(8-Dipropylamino-6,7,8,9-tet...)
Show SMILES CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
Show InChI InChI=1S/C20H28N2O/c1-4-10-22(11-5-2)16-8-6-15-7-9-19-20(17(15)12-16)18(13-21-19)14(3)23/h7,9,13,16,21H,4-6,8,10-12H2,1-3H3/t16-/m1/s1
UniProtKB/SwissProt

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



University of Göteborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand in CHO-cells (sc)


J Med Chem 36: 2059-65 (1993)


BindingDB Entry DOI: 10.7270/Q2MP52CR
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50020217
PNG
((4aR,10bR)-4-propyl-3,4,4a,5,6,10b-hexahydro-2H-na...)
Show SMILES CCCN1CCO[C@H]2[C@H]1CCc1ccc(O)cc21
Show InChI InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.210n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells


J Med Chem 43: 2871-82 (2000)


BindingDB Entry DOI: 10.7270/Q2X067R1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Cavia porcellus)
BDBM50010096
PNG
(CHEMBL12980 | Hydroxy-diphenyl-acetic acid 1-aza-b...)
Show SMILES OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |(5.41,-4.43,;4.65,-5.78,;6.2,-5.78,;6.97,-7.12,;6.97,-4.45,;8.52,-4.1,;8.52,-2.56,;9.86,-1.78,;11.19,-2.56,;11.19,-4.1,;9.86,-4.88,;9.09,-3.78,;9.09,-2.9,;3.1,-5.81,;2.36,-7.19,;.82,-7.2,;.01,-5.88,;.78,-4.52,;2.32,-4.49,;4.65,-7.23,;3.39,-7.96,;3.38,-9.41,;4.64,-10.15,;5.91,-9.42,;5.91,-7.97,)|
Show InChI InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
MMDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PubMed
0.240n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacement of [3H]-QNB from guinea pig parotid gland


J Med Chem 38: 473-87 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4V42
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035335
PNG
((R)-8-Dipropylamino-4-fluoro-6,7,8,9-tetrahydro-3H...)
Show SMILES CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H25FN2O/c1-3-7-22(8-4-2)15-6-5-13-9-17(20)19-18(16(13)10-15)14(12-23)11-21-19/h9,11-12,15,21H,3-8,10H2,1-2H3/t15-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.300n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336407
PNG
(4-amino-2,6-dimethyl-N-(1H-pyrrolo[2,3-b]pyridin-5...)
Show SMILES Cc1cc(C(=O)Nc2cnc3[nH]ccc3c2)c2nc(C)nc(N)c2c1
Show InChI InChI=1S/C18H16N6O/c1-9-5-13-15(22-10(2)23-16(13)19)14(6-9)18(25)24-12-7-11-3-4-20-17(11)21-8-12/h3-8H,1-2H3,(H,20,21)(H,24,25)(H2,19,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50316621
PNG
((R)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((R)...)
Show SMILES COC(=O)N1CCN([C@H](C1)[C@@H](C)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C20H27Cl2N3O3/c1-14(23-7-3-4-8-23)18-13-24(20(27)28-2)9-10-25(18)19(26)12-15-5-6-16(21)17(22)11-15/h5-6,11,14,18H,3-4,7-10,12-13H2,1-2H3/t14-,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.310n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433038
PNG
(CHEMBL2375957 | US8633204, 299)
Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(N)=O)c1=O |r,wU:23.28,wD:20.21,(27.28,-44.28,;25.95,-43.51,;24.61,-44.28,;24.61,-45.82,;23.27,-46.58,;21.94,-45.81,;21.94,-44.27,;23.27,-43.5,;23.27,-41.96,;20.6,-46.56,;19.26,-45.78,;17.92,-46.56,;16.58,-45.8,;16.58,-44.26,;15.25,-46.57,;15.25,-48.11,;13.92,-48.88,;16.58,-48.88,;17.91,-48.12,;19.25,-48.89,;19.24,-50.43,;17.9,-51.19,;17.9,-52.72,;19.22,-53.51,;20.56,-52.74,;20.57,-51.2,;19.21,-55.04,;17.88,-55.81,;16.55,-55.03,;15.21,-55.79,;16.56,-53.49,;20.6,-48.12,;21.93,-48.89,)|
Show InChI InChI=1S/C22H25FN6O4/c1-11-15-8-16(12-7-17(23)20(32-2)26-9-12)21(31)29(19(15)28-22(25)27-11)13-3-5-14(6-4-13)33-10-18(24)30/h7-9,13-14H,3-6,10H2,1-2H3,(H2,24,30)(H2,25,27,28)/t13-,14-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.312n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433032
PNG
(CHEMBL2376096)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCC(O)=O)c1=O |r,wU:22.27,wD:19.20,(12.89,-1.02,;11.56,-.25,;10.23,-1.01,;8.89,-.24,;7.56,-1.01,;7.56,-2.54,;8.89,-3.32,;10.22,-2.55,;6.22,-3.3,;4.87,-2.52,;3.53,-3.3,;2.2,-2.53,;2.19,-.99,;.87,-3.3,;.87,-4.85,;-.48,-5.62,;2.2,-5.62,;3.53,-4.85,;4.87,-5.63,;4.86,-7.16,;3.52,-7.93,;3.51,-9.46,;4.84,-10.24,;6.18,-9.48,;6.19,-7.93,;4.83,-11.78,;3.49,-12.54,;2.16,-11.76,;2.16,-10.22,;.82,-12.52,;6.22,-4.86,;7.55,-5.63,)|
Show InChI InChI=1S/C22H25N5O5/c1-12-16-9-17(13-3-8-18(31-2)24-10-13)21(30)27(20(16)26-22(23)25-12)14-4-6-15(7-5-14)32-11-19(28)29/h3,8-10,14-15H,4-7,11H2,1-2H3,(H,28,29)(H2,23,25,26)/t14-,15-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.350n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035326
PNG
(8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]indo...)
Show SMILES CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
Show InChI InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(12-20)13-21-18/h6,8,13,16,21H,3-5,7,9-11H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50387593
PNG
(CHEMBL2057726)
Show SMILES Cc1nc(N)nc2n(C3CCCC3)c(=O)c(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
0.436n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 22: 5098-103 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50036286
PNG
((R)-(-)-10-methyl-11-hydroxyaporphine | (R)-6,10-d...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(C)c(O)c-31
Show InChI InChI=1S/C18H19NO/c1-11-6-7-13-10-15-16-12(8-9-19(15)2)4-3-5-14(16)17(13)18(11)20/h3-7,15,20H,8-10H2,1-2H3/t15-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.450n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor


J Med Chem 38: 647-58 (1995)


BindingDB Entry DOI: 10.7270/Q2HX1BQH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50346474
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.450n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035319
PNG
(8-Dipropylamino-4-fluoro-6,7,8,9-tetrahydro-3H-ben...)
Show SMILES CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H25FN2O/c1-3-7-22(8-4-2)15-6-5-13-9-17(20)19-18(16(13)10-15)14(12-23)11-21-19/h9,11-12,15,21H,3-8,10H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.5n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336410
PNG
(4-amino-N-(6-methoxypyridin-3-yl)-2,6-dimethylquin...)
Show SMILES COc1ccc(NC(=O)c2cc(C)cc3c(N)nc(C)nc23)cn1
Show InChI InChI=1S/C17H17N5O2/c1-9-6-12-15(20-10(2)21-16(12)18)13(7-9)17(23)22-11-4-5-14(24-3)19-8-11/h4-8H,1-3H3,(H,22,23)(H2,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035324
PNG
((S)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]...)
Show SMILES CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
Show InChI InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(12-20)13-21-18/h6,8,13,16,21H,3-5,7,9-11H2,1-2H3/t16-/m0/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.5n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035500
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity of the compound for purified Human neutrophil elastase was determined in vitro.


J Med Chem 38: 223-33 (1995)


BindingDB Entry DOI: 10.7270/Q2CC0ZPC
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336406
PNG
(4-amino-2,6-dimethyl-N-(6-methylpyridin-3-yl)quina...)
Show SMILES Cc1cc(C(=O)Nc2ccc(C)nc2)c2nc(C)nc(N)c2c1
Show InChI InChI=1S/C17H17N5O/c1-9-6-13-15(20-11(3)21-16(13)18)14(7-9)17(23)22-12-5-4-10(2)19-8-12/h4-8H,1-3H3,(H,22,23)(H2,18,20,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336405
PNG
(4-amino-2-methyl-N-(6-methylpyridin-3-yl)quinazoli...)
Show SMILES Cc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1
Show InChI InChI=1S/C16H15N5O/c1-9-6-7-11(8-18-9)21-16(22)13-5-3-4-12-14(13)19-10(2)20-15(12)17/h3-8H,1-2H3,(H,21,22)(H2,17,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
KEGG

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
0.5n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50380313
PNG
(CHEMBL1234354 | US8633204, 286)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCCO)c1=O |r,wU:19.20,wD:22.27,(7.3,4.56,;5.97,5.33,;4.64,4.56,;3.3,5.33,;1.97,4.56,;1.97,3.02,;3.3,2.25,;4.64,3.02,;.64,2.25,;-.7,3.02,;-2.03,2.25,;-3.37,3.02,;-3.37,4.56,;-4.7,2.25,;-4.7,.71,;-6.03,-.06,;-3.37,-.06,;-2.03,.71,;-.7,-.06,;-.7,-1.6,;.64,-2.37,;.64,-3.91,;-.7,-4.68,;-2.03,-3.91,;-2.03,-2.37,;-.7,-6.22,;.64,-6.99,;.64,-8.53,;1.97,-9.3,;.64,.71,;1.97,-.06,)|
Show InChI InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.570n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433050
PNG
(CHEMBL2375968)
Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCO)c1=O |r,wU:23.28,wD:20.21,(26.25,-15.63,;24.91,-14.86,;23.58,-15.63,;23.58,-17.17,;22.24,-17.93,;20.91,-17.16,;20.91,-15.63,;22.24,-14.86,;22.24,-13.32,;19.57,-17.92,;18.23,-17.13,;16.89,-17.91,;15.55,-17.15,;15.55,-15.61,;14.22,-17.92,;14.22,-19.46,;12.89,-20.23,;15.55,-20.23,;16.88,-19.47,;18.22,-20.24,;18.21,-21.78,;16.88,-22.54,;16.87,-24.07,;18.19,-24.86,;19.53,-24.09,;19.54,-22.55,;18.18,-26.39,;16.85,-27.16,;15.52,-26.38,;19.57,-19.47,;20.9,-20.24,)|
Show InChI InChI=1S/C21H24FN5O4/c1-11-15-8-16(12-7-17(22)19(30-2)24-9-12)20(29)27(18(15)26-21(23)25-11)13-3-5-14(6-4-13)31-10-28/h7-9,13-14,28H,3-6,10H2,1-2H3,(H2,23,25,26)/t13-,14-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.654n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433044
PNG
(CHEMBL2375963 | US8633204, 304)
Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@@H]2CC[C@@H](CC2)OCC(N)=O)c1=O |r,wD:20.21,23.28,(27.43,-30.66,;26.1,-29.89,;24.76,-30.66,;24.76,-32.2,;23.42,-32.96,;22.09,-32.19,;22.09,-30.65,;23.42,-29.88,;23.42,-28.34,;20.75,-32.94,;19.4,-32.16,;18.06,-32.94,;16.73,-32.18,;16.73,-30.64,;15.4,-32.95,;15.4,-34.49,;14.07,-35.26,;16.73,-35.26,;18.06,-34.49,;19.4,-35.27,;19.39,-36.81,;20.72,-37.58,;20.71,-39.12,;19.37,-39.88,;18.05,-39.1,;18.05,-37.57,;19.36,-41.42,;18.02,-42.18,;16.7,-41.41,;15.36,-42.17,;16.71,-39.87,;20.75,-34.5,;22.08,-35.27,)|
Show InChI InChI=1S/C22H25FN6O4/c1-11-15-8-16(12-7-17(23)20(32-2)26-9-12)21(31)29(19(15)28-22(25)27-11)13-3-5-14(6-4-13)33-10-18(24)30/h7-9,13-14H,3-6,10H2,1-2H3,(H2,24,30)(H2,25,27,28)/t13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50327904
PNG
(2-amino-4-methyl-6-(1H-pyrazol-3-yl)-8-(tetrahydro...)
Show SMILES Cc1nc(N)nc2n(C3CCOCC3)c(=O)c(nc12)-c1cc[nH]n1
Show InChI InChI=1S/C15H17N7O2/c1-8-11-13(20-15(16)18-8)22(9-3-6-24-7-4-9)14(23)12(19-11)10-2-5-17-21-10/h2,5,9H,3-4,6-7H2,1H3,(H,17,21)(H2,16,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 6096-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.045
BindingDB Entry DOI: 10.7270/Q2ZK5GWH
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035315
PNG
((S)-8-Dipropylamino-4-fluoro-6,7,8,9-tetrahydro-3H...)
Show SMILES CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H25FN2O/c1-3-7-22(8-4-2)15-6-5-13-9-17(20)19-18(16(13)10-15)14(12-23)11-21-19/h9,11-12,15,21H,3-8,10H2,1-2H3/t15-/m0/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.800n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035328
PNG
((R)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[e]...)
Show SMILES CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C#N)c3c2C1
Show InChI InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(12-20)13-21-18/h6,8,13,16,21H,3-5,7,9-11H2,1-2H3/t16-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50327907
PNG
(CHEMBL1257295 | trans-2-amino-8-(4-hydroxycyclohex...)
Show SMILES Cc1ccc(cn1)-c1nc2c(C)nc(N)nc2n([C@H]2CC[C@H](O)CC2)c1=O |r,wU:21.23,wD:18.19,(6.09,-29.48,;4.76,-30.26,;4.77,-31.8,;3.44,-32.58,;2.1,-31.81,;2.09,-30.28,;3.42,-29.5,;.78,-32.59,;-.55,-31.83,;-1.88,-32.6,;-3.22,-31.84,;-3.22,-30.3,;-4.54,-32.61,;-4.55,-34.15,;-5.88,-34.92,;-3.21,-34.92,;-1.88,-34.14,;-.54,-34.91,;-.54,-36.45,;-1.87,-37.22,;-1.87,-38.76,;-.54,-39.53,;-.54,-41.07,;.79,-38.76,;.8,-37.22,;.79,-34.14,;2.13,-34.9,)|
Show InChI InChI=1S/C19H22N6O2/c1-10-3-4-12(9-21-10)16-18(27)25(13-5-7-14(26)8-6-13)17-15(23-16)11(2)22-19(20)24-17/h3-4,9,13-14,26H,5-8H2,1-2H3,(H2,20,22,24)/t13-,14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.850n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 6096-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.045
BindingDB Entry DOI: 10.7270/Q2ZK5GWH
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50105900
PNG
(CHEMBL11390)
Show SMILES Nc1ncnc2n(CC(O)CO)cnc12
Show InChI InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

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



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Reversible inhibition of rat liver S-adenosyl-L-homocysteine hydrolase


Bioorg Med Chem 23: 4952-69 (2015)


BindingDB Entry DOI: 10.7270/Q29888ST
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433049
PNG
(CHEMBL2375365)
Show SMILES COc1ncc(cn1)-c1cc2c(C)nc(N)nc2n([C@H]2CC[C@@H](CC2)OCO)c1=O |r,wU:22.27,wD:19.20,(39.75,-16,;38.42,-15.23,;37.08,-15.99,;37.08,-17.53,;35.75,-18.3,;34.41,-17.52,;34.42,-15.99,;35.74,-15.22,;33.08,-18.28,;31.73,-17.5,;30.39,-18.28,;29.05,-17.51,;29.05,-15.97,;27.73,-18.28,;27.72,-19.83,;26.39,-20.6,;29.06,-20.6,;30.39,-19.83,;31.72,-20.61,;31.72,-22.14,;30.38,-22.91,;30.37,-24.44,;31.7,-25.22,;33.04,-24.46,;33.05,-22.91,;31.69,-26.76,;30.35,-27.52,;29.02,-26.74,;33.07,-19.84,;34.4,-20.61,)|
Show InChI InChI=1S/C20H24N6O4/c1-11-15-7-16(12-8-22-20(29-2)23-9-12)18(28)26(17(15)25-19(21)24-11)13-3-5-14(6-4-13)30-10-27/h7-9,13-14,27H,3-6,10H2,1-2H3,(H2,21,24,25)/t13-,14-
PDB

UniProtKB/SwissProt

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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50336418
PNG
(4-amino-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)...)
Show SMILES Cc1nc(N)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2n1
Show InChI InChI=1S/C17H14N6O/c1-9-21-14-12(15(18)22-9)3-2-4-13(14)17(24)23-11-7-10-5-6-19-16(10)20-8-11/h2-8H,1H3,(H,19,20)(H,23,24)(H2,18,21,22)
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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha by fluorescene polarization assay


Bioorg Med Chem Lett 21: 1270-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.026
BindingDB Entry DOI: 10.7270/Q2H1329M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50251493
PNG
((2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperi...)
Show SMILES F[C@H]1C[C@@H](C#N)N(C1)C(=O)CNC1CCN(CC1)c1cc(F)c(C#N)c(F)c1 |r|
Show InChI InChI=1S/C19H20F3N5O/c20-12-5-15(8-23)27(11-12)19(28)10-25-13-1-3-26(4-2-13)14-6-17(21)16(9-24)18(22)7-14/h6-7,12-13,15,25H,1-5,10-11H2/t12-,15-/m0/s1
PDB
MMDB

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



Ranbaxy Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma DPP4


Bioorg Med Chem Lett 18: 4087-91 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.101
BindingDB Entry DOI: 10.7270/Q2T153FC
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50090828
PNG
((-)-1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4-oxa-9-...)
Show SMILES CCCN1CCO[C@H]2[C@H]1CSc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO2S/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.10n/an/an/an/an/an/an/an/a



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Tested for agonist binding affinity by measuring displacement of [3H]NPA from Human Dopamine receptor D2L expressed in CHO K-1 cells


J Med Chem 43: 2871-82 (2000)


BindingDB Entry DOI: 10.7270/Q2X067R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433031
PNG
(CHEMBL2376094)
Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n([C@@H]2CC[C@@H](CC2)OCO)c1=O |r,wD:20.21,23.28,(38.17,-2.19,;36.84,-1.42,;35.5,-2.19,;35.5,-3.73,;34.16,-4.49,;32.83,-3.72,;32.83,-2.18,;34.16,-1.41,;34.16,.14,;31.49,-4.48,;30.15,-3.69,;28.81,-4.47,;27.47,-3.71,;27.47,-2.17,;26.14,-4.48,;26.14,-6.02,;24.81,-6.79,;27.48,-6.79,;28.8,-6.03,;30.14,-6.8,;30.13,-8.34,;31.46,-9.11,;31.45,-10.65,;30.11,-11.42,;28.79,-10.63,;28.8,-9.1,;30.1,-12.95,;28.77,-13.72,;27.44,-12.94,;31.49,-6.03,;32.82,-6.8,)|
Show InChI InChI=1S/C21H24FN5O4/c1-11-15-8-16(12-7-17(22)19(30-2)24-9-12)20(29)27(18(15)26-21(23)25-11)13-3-5-14(6-4-13)31-10-28/h7-9,13-14,28H,3-6,10H2,1-2H3,(H2,23,25,26)/t13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035320
PNG
((+/-)-8-Dipropylamino-6,7,8,9-tetrahydro-3H-benzo[...)
Show SMILES CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C19H26N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h6,8,12-13,16,20H,3-5,7,9-11H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
1.30n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT


J Med Chem 36: 2059-65 (1993)


BindingDB Entry DOI: 10.7270/Q2MP52CR
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035307
PNG
(CHEMBL302171 | Dipropyl-(S)-6,7,8,9-tetrahydro-3H-...)
Show SMILES CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
Show InChI InChI=1S/C18H26N2/c1-3-11-20(12-4-2)15-7-5-14-6-8-18-16(9-10-19-18)17(14)13-15/h6,8-10,15,19H,3-5,7,11-13H2,1-2H3/t15-/m0/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.40n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035304
PNG
((4-Fluoro-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl...)
Show SMILES CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
Show InChI InChI=1S/C18H25FN2/c1-3-9-21(10-4-2)14-6-5-13-11-17(19)18-15(7-8-20-18)16(13)12-14/h7-8,11,14,20H,3-6,9-10,12H2,1-2H3
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
1.40n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50044237
PNG
(CHEMBL65274 | R-(+)-1-(8-Dipropylamino-6,7,8,9-tet...)
Show SMILES CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
Show InChI InChI=1S/C20H28N2O/c1-4-10-22(11-5-2)16-8-6-15-7-9-19-20(17(15)12-16)18(13-21-19)14(3)23/h7,9,13,16,21H,4-6,8,10-12H2,1-3H3/t16-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.40n/an/an/an/an/an/an/an/a



University of Göteborg

Curated by ChEMBL


Assay Description
In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT


J Med Chem 36: 2059-65 (1993)


BindingDB Entry DOI: 10.7270/Q2MP52CR
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50035317
PNG
(((R)-4-Fluoro-6,7,8,9-tetrahydro-3H-benzo[e]indol-...)
Show SMILES CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1
Show InChI InChI=1S/C18H25FN2/c1-3-9-21(10-4-2)14-6-5-13-11-17(19)18-15(7-8-20-18)16(13)12-14/h7-8,11,14,20H,3-6,9-10,12H2,1-2H3/t14-/m1/s1
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.5n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]-8-OH-DPAT as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50387590
PNG
(CHEMBL2057725 | US8633204, 111)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C19H21N5O2/c1-11-14-9-15(12-7-8-16(26-2)21-10-12)18(25)24(13-5-3-4-6-13)17(14)23-19(20)22-11/h7-10,13H,3-6H2,1-2H3,(H2,20,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.56n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 22: 5098-103 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (Rat))
BDBM50035304
PNG
((4-Fluoro-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-yl...)
Show SMILES CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
Show InChI InChI=1S/C18H25FN2/c1-3-9-21(10-4-2)14-6-5-13-11-17(19)18-15(7-8-20-18)16(13)12-14/h7-8,11,14,20H,3-6,9-10,12H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
1.60n/an/an/an/an/an/an/an/a



Göteborg University

Curated by ChEMBL


Assay Description
Binding affinity against Dopamine receptor D3 from CHO-K1 cells, using [3H]-spiperone as the radioligand.


J Med Chem 38: 2202-16 (1995)


BindingDB Entry DOI: 10.7270/Q24T6HD0
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50090829
PNG
((trans)1-Propyl-2,3,10,10a-tetrahydro-1H,4aH-4-oxa...)
Show SMILES CCCN1CCOC2C1CSc1ccc(O)cc21
Show InChI InChI=1S/C14H19NO2S/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3
UniProtKB/SwissProt

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



University Centre for Pharmacy

Curated by ChEMBL


Assay Description
Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells


J Med Chem 43: 2871-82 (2000)


BindingDB Entry DOI: 10.7270/Q2X067R1
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
1.70 -50.1 3.90n/an/an/an/an/a25



Pfizer



Assay Description
The LanthaScreen TR-FRET mTOR assay was performed using Costar low-binding 284-well plates at room temperature according to the instructions of the m...


Biochemistry 49: 8488-98 (2010)


Article DOI: 10.1021/bi100673c
BindingDB Entry DOI: 10.7270/Q26M35FQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433045
PNG
(CHEMBL2375964 | US8633204, 303)
Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n([C@@H]2CC[C@@H](CC2)OCC(N)=O)c1=O |r,wD:19.20,22.27,(14.55,-30.27,;13.22,-29.49,;11.88,-30.26,;10.54,-29.49,;9.21,-30.26,;9.21,-31.79,;10.54,-32.57,;11.88,-31.8,;7.87,-32.55,;6.53,-31.77,;5.19,-32.55,;3.85,-31.78,;3.85,-30.24,;2.52,-32.55,;2.52,-34.1,;1.19,-34.87,;3.86,-34.87,;5.19,-34.1,;6.52,-34.88,;6.51,-36.41,;7.85,-37.18,;7.83,-38.73,;6.5,-39.49,;5.17,-38.71,;5.18,-37.18,;6.49,-41.03,;5.15,-41.79,;3.82,-41.01,;2.48,-41.77,;3.83,-39.47,;7.87,-34.1,;9.2,-34.88,)|
Show InChI InChI=1S/C22H26N6O4/c1-12-16-9-17(13-3-8-19(31-2)25-10-13)21(30)28(20(16)27-22(24)26-12)14-4-6-15(7-5-14)32-11-18(23)29/h3,8-10,14-15H,4-7,11H2,1-2H3,(H2,23,29)(H2,24,26,27)/t14-,15+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50433043
PNG
(CHEMBL2375961 | US8633204, 307)
Show SMILES COc1ncc(cn1)-c1cc2c(C)nc(N)nc2n([C@@H]2CC[C@@H](CC2)OCC(N)=O)c1=O |r,wD:19.20,22.27,(40.28,-30.68,;38.94,-29.91,;37.61,-30.68,;37.6,-32.22,;36.27,-32.99,;34.94,-32.21,;34.94,-30.68,;36.27,-29.91,;33.6,-32.97,;32.25,-32.19,;30.91,-32.97,;29.58,-32.2,;29.57,-30.66,;28.25,-32.97,;28.25,-34.52,;26.91,-35.28,;29.58,-35.29,;30.91,-34.52,;32.25,-35.3,;32.24,-36.83,;33.57,-37.6,;33.56,-39.15,;32.22,-39.91,;30.89,-39.13,;30.9,-37.6,;32.21,-41.45,;30.87,-42.21,;29.55,-41.43,;28.21,-42.19,;29.56,-39.89,;33.6,-34.52,;34.93,-35.3,)|
Show InChI InChI=1S/C21H25N7O4/c1-11-15-7-16(12-8-24-21(31-2)25-9-12)19(30)28(18(15)27-20(23)26-11)13-3-5-14(6-4-13)32-10-17(22)29/h7-9,13-14H,3-6,10H2,1-2H3,(H2,22,29)(H2,23,26,27)/t13-,14+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


Bioorg Med Chem Lett 23: 2787-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.020
BindingDB Entry DOI: 10.7270/Q2NZ890X
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 6732 total )  |  Next  |  Last  >>
Jump to: