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

Found 2258 hits with Last Name = 'dor' 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
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50045797
PNG
(2-[3-(4-Chloro-phenyl)-ureido]-3-(1H-indol-3-yl)-2...)
Show SMILES CC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H27ClN4O2/c1-27(17-20-18-30-24-10-6-5-9-23(20)24,25(33)29-16-15-19-7-3-2-4-8-19)32-26(34)31-22-13-11-21(28)12-14-22/h2-14,18,30H,15-17H2,1H3,(H,29,33)(H2,31,32,34)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>0.000100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex


J Med Chem 36: 2868-77 (1993)


BindingDB Entry DOI: 10.7270/Q2MG7NK5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039646
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O
Show InChI InChI=1S/C25H27Cl2NO7S/c1-15(2)16-4-3-5-19-21(16)24(29)20(36(19,31)32)14-35-25(30)22-17(26)6-7-18(23(22)27)34-13-10-28-8-11-33-12-9-28/h3-7,15,20H,8-14H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0100n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039635
PNG
(2,6-Dichloro-3-(4-methyl-piperazine-1-sulfonyl)-be...)
Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N1CCN(C)CC1)S2(=O)=O
Show InChI InChI=1S/C24H26Cl2N2O7S2/c1-14(2)15-5-4-6-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)7-8-18(22(21)26)37(33,34)28-11-9-27(3)10-12-28/h4-8,14,19H,9-13H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0100n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039637
PNG
(2,6-Dichloro-3-[(2-dimethylamino-ethyl)-methyl-sul...)
Show SMILES CC(C)c1cccc2c1C(=O)C(COC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)N(C)CCN(C)C)S2(=O)=O
Show InChI InChI=1S/C24H28Cl2N2O7S2/c1-14(2)15-7-6-8-17-20(15)23(29)19(36(17,31)32)13-35-24(30)21-16(25)9-10-18(22(21)26)37(33,34)28(5)12-11-27(3)4/h6-10,14,19H,11-13H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0100n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039631
PNG
(2,6-Dichloro-benzoic acid 4-isopropyl-1,1,3-trioxo...)
Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
Show InChI InChI=1S/C18H15Cl2NO5S/c1-10(2)11-5-3-8-14-15(11)17(22)21(27(14,24)25)9-26-18(23)16-12(19)6-4-7-13(16)20/h3-8,10H,9H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0300n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039641
PNG
(2,6-Dichloro-benzoic acid 4-sec-butyl-1,1,3-trioxo...)
Show SMILES CCC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
Show InChI InChI=1S/C19H17Cl2NO5S/c1-3-11(2)12-6-4-9-15-16(12)18(23)22(28(15,25)26)10-27-19(24)17-13(20)7-5-8-14(17)21/h4-9,11H,3,10H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0600n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163035
PNG
(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic aci...)
Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
Show InChI InChI=1S/C21H22ClN3O2S2/c1-13-17-10-15(22)4-7-20(17)28-21(13)29(26,27)24-16-5-6-19-18(11-16)14(12-23-19)8-9-25(2)3/h4-7,10-12,23-24H,8-9H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50099646
PNG
(5,6-dihydroxy-7-hydroxymethyl-3,11,11,14-tetrameth...)
Show SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
Show InChI InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20?,21-,23+,26?,27+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
0.140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-PDBU from protein kinase C-alpha


Bioorg Med Chem Lett 3: 577-580 (1993)


Article DOI: 10.1016/S0960-894X(01)81232-4
BindingDB Entry DOI: 10.7270/Q2TT4QVR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
0.162n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039642
PNG
(2,6-Dichloro-benzoic acid 4-ethyl-1,1,3-trioxo-1,3...)
Show SMILES CCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
Show InChI InChI=1S/C17H13Cl2NO5S/c1-2-10-5-3-8-13-14(10)16(21)20(26(13,23)24)9-25-17(22)15-11(18)6-4-7-12(15)19/h3-8H,2,9H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.170n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM34143
PNG
(CHEMBL175835 | E-6837)
Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12
Show InChI InChI=1S/C22H22ClN3O2S/c1-26(2)11-10-16-14-24-22-9-6-17(13-20(16)22)25-29(27,28)18-7-8-19-15(12-18)4-3-5-21(19)23/h3-9,12-14,24-25H,10-11H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50016504
PNG
((S)-3-(2-{[(S)-2-(2-{2-[2-tert-Butoxycarbonylamino...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS([O-])(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/p-1/t37-,38-,39-,40-,41-,42-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.230n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of [3H]-Propionyl specific binding to Cholecystokinin 8 receptor of guinea pig brain


J Med Chem 32: 445-9 (1989)


BindingDB Entry DOI: 10.7270/Q2S181GT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50016425
PNG
((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.230n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of 0.2 nM [3H]-pCCK-8 from guinea pig brain membranes


J Med Chem 32: 1184-90 (1989)


BindingDB Entry DOI: 10.7270/Q2ZG6R7N
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem
PubMed
0.280n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of [3H]-Propionyl specific binding to CCK-8 receptor of guinea pig brain


J Med Chem 32: 445-9 (1989)


BindingDB Entry DOI: 10.7270/Q2S181GT
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem
PubMed
0.280n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of 0.2 nM [3H]-pCCK-8 from guinea pig brain membranes


J Med Chem 32: 1184-90 (1989)


BindingDB Entry DOI: 10.7270/Q2ZG6R7N
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus-MOUSE)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem
PubMed
0.300n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL




J Med Chem 31: 966-70 (1988)


BindingDB Entry DOI: 10.7270/Q2XP775P
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163094
PNG
(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic aci...)
Show SMILES CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
Show InChI InChI=1S/C23H26ClN3O2S2/c1-4-27(5-2)11-10-16-14-25-21-8-7-18(13-20(16)21)26-31(28,29)23-15(3)19-12-17(24)6-9-22(19)30-23/h6-9,12-14,25-26H,4-5,10-11H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50299702
PNG
(2-(4-Acetylphenyl)ethynyl-N6-methyl-5'-N-methylcar...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(OC)cc1 |r|
Show InChI InChI=1S/C21H22N6O5/c1-22-18-14-19(26-13(25-18)9-6-11-4-7-12(31-3)8-5-11)27(10-24-14)21-16(29)15(28)17(32-21)20(30)23-2/h4-5,7-8,10,15-17,21,28-29H,1-3H3,(H,23,30)(H,22,25,26)/t15-,16+,17-,21+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.330n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50299697
PNG
(2-(2-Pyridinyl)ethynyl-N6-methyl-5'-N-methylcarbox...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccccn1 |r|
Show InChI InChI=1S/C19H19N7O4/c1-20-16-12-17(25-11(24-16)7-6-10-5-3-4-8-22-10)26(9-23-12)19-14(28)13(27)15(30-19)18(29)21-2/h3-5,8-9,13-15,19,27-28H,1-2H3,(H,21,29)(H,20,24,25)/t13-,14+,15-,19+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163067
PNG
(Biphenyl-4-sulfonic acid [3-(2-dimethylamino-ethyl...)
Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)cc12
Show InChI InChI=1S/C24H25N3O2S/c1-27(2)15-14-20-17-25-24-13-10-21(16-23(20)24)26-30(28,29)22-11-8-19(9-12-22)18-6-4-3-5-7-18/h3-13,16-17,25-26H,14-15H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50299703
PNG
(2-(4-Fluorophenyl)ethynyl-N6-methyl-5'-N-methylcar...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H19FN6O4/c1-22-17-13-18(26-12(25-17)8-5-10-3-6-11(21)7-4-10)27(9-24-13)20-15(29)14(28)16(31-20)19(30)23-2/h3-4,6-7,9,14-16,20,28-29H,1-2H3,(H,23,30)(H,22,25,26)/t14-,15+,16-,20+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.430n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50299701
PNG
(CHEMBL574602 | N6-Methyl-2-phenylethynyl-5'-N-meth...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)nc(nc12)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C20H20N6O4/c1-21-17-13-18(25-12(24-17)9-8-11-6-4-3-5-7-11)26(10-23-13)20-15(28)14(27)16(30-20)19(29)22-2/h3-7,10,14-16,20,27-28H,1-2H3,(H,22,29)(H,21,24,25)/t14-,15+,16-,20+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.440n/an/an/an/an/an/an/an/a



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163061
PNG
(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic aci...)
Show SMILES CCCN(CCC)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
Show InChI InChI=1S/C25H30ClN3O2S2/c1-4-11-29(12-5-2)13-10-18-16-27-23-8-7-20(15-22(18)23)28-33(30,31)25-17(3)21-14-19(26)6-9-24(21)32-25/h6-9,14-16,27-28H,4-5,10-13H2,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923 | US10246432, Example 17)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
0.501n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113468
PNG
(CHEMBL3603915 | US10246432, Example 15)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
0.501n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50281601
PNG
(13-butylcarbonyloxy-1,6-dihydroxy-8-hydroxymethyl-...)
Show SMILES CCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCC |c:24,t:13|
Show InChI InChI=1S/C30H44O8/c1-7-9-11-22(32)37-26-18(4)29(36)20(24-27(5,6)30(24,26)38-23(33)12-10-8-2)14-19(16-31)15-28(35)21(29)13-17(3)25(28)34/h13-14,18,20-21,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,20+,21-,24?,26-,28-,29-,30-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
0.540n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-PDBU from protein kinase C-alpha


Bioorg Med Chem Lett 3: 577-580 (1993)


Article DOI: 10.1016/S0960-894X(01)81232-4
BindingDB Entry DOI: 10.7270/Q2TT4QVR
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50018060
PNG
(Boc-cyclo-(gama-D-Glu-Tyr(SO3H)-Nle-D-Lys)-Trp-Nle...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)[C@@H](CCC(=O)N[C@H](Cc2ccc(OS(O)(=O)=O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C61H83N11O17S/c1-6-8-20-42-54(78)66-44(23-15-16-30-63-53(77)45(72-60(84)88-61(3,4)5)28-29-50(73)65-47(57(81)67-42)32-37-24-26-39(27-25-37)89-90(85,86)87)56(80)70-48(33-38-35-64-41-22-14-13-19-40(38)41)58(82)68-43(21-9-7-2)55(79)71-49(34-51(74)75)59(83)69-46(52(62)76)31-36-17-11-10-12-18-36/h10-14,17-19,22,24-27,35,42-49,64H,6-9,15-16,20-21,23,28-34H2,1-5H3,(H2,62,76)(H,63,77)(H,65,73)(H,66,78)(H,67,81)(H,68,82)(H,69,83)(H,70,80)(H,71,79)(H,72,84)(H,74,75)(H,85,86,87)/t42-,43-,44-,45+,46+,47+,48-,49-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.560n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of 0.2 nM [3H]-pCCK-8 from guinea pig brain membranes


J Med Chem 32: 1184-90 (1989)


BindingDB Entry DOI: 10.7270/Q2ZG6R7N
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113477
PNG
(CHEMBL3603924 | US10246432, Example 3)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C17H8ClN5/c18-14-4-12(8-20)3-13(5-14)16-6-17(23-10-22-16)15-2-1-11(7-19)9-21-15/h1-6,9-10H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.631n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem
PubMed
0.640n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of [3H]-Propionyl specific binding to Cholecystokinin 8 receptor of guinea pig brain


J Med Chem 32: 445-9 (1989)


BindingDB Entry DOI: 10.7270/Q2S181GT
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem
PubMed
0.640n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [3H]-pCCK-8 from guinea pig pancreatic membranes


J Med Chem 32: 1184-90 (1989)


BindingDB Entry DOI: 10.7270/Q2ZG6R7N
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM34143
PNG
(CHEMBL175835 | E-6837)
Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12
Show InChI InChI=1S/C22H22ClN3O2S/c1-26(2)11-10-16-14-24-22-9-6-17(13-20(16)22)25-29(27,28)18-7-8-19-15(12-18)4-3-5-21(19)23/h3-9,12-14,24-25H,10-11H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 17: 6224-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.016
BindingDB Entry DOI: 10.7270/Q2D79B43
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50326715
PNG
(CHEMBL456263 | N-(6-methoxypyridin-3-yl)-1,2-dimet...)
Show SMILES COc1ccc(cn1)N(Cc1ccc(cn1)-c1ccccc1C)S(=O)(=O)c1cn(C)c(C)n1
Show InChI InChI=1S/C24H25N5O3S/c1-17-7-5-6-8-22(17)19-9-10-20(25-13-19)15-29(21-11-12-23(32-4)26-14-21)33(30,31)24-16-28(3)18(2)27-24/h5-14,16H,15H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 3H-oxytocin from human recombinant oxytocin receptor expressed in CHO cells by filtration binding assay


Bioorg Med Chem Lett 19: 528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.018
BindingDB Entry DOI: 10.7270/Q2N29Z5F
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113479
PNG
(CHEMBL3603926 | US10246432, Example 22)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(Cl)c1F)C#N
Show InChI InChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.794n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163053
PNG
(CHEMBL368390 | Naphthalene-1-sulfonic acid [3-(2-d...)
Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12
Show InChI InChI=1S/C22H23N3O2S/c1-25(2)13-12-17-15-23-21-11-10-18(14-20(17)21)24-28(26,27)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14-15,23-24H,12-13H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50016504
PNG
((S)-3-(2-{[(S)-2-(2-{2-[2-tert-Butoxycarbonylamino...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS([O-])(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/p-1/t37-,38-,39-,40-,41-,42-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.930n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of [3H]-Propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane


J Med Chem 32: 445-9 (1989)


BindingDB Entry DOI: 10.7270/Q2S181GT
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50016425
PNG
((S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxyca...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.930n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of 0.1 nM [3H]-pCCK-8 from guinea pig pancreatic membranes


J Med Chem 32: 1184-90 (1989)


BindingDB Entry DOI: 10.7270/Q2ZG6R7N
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15956
PNG
(Aminopyridine-Based Inhibitor 18b | N-(4-Amino-5-c...)
Show SMILES COc1cc(c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1)S(C)(=O)=O
Show InChI InChI=1S/C20H24N4O6S/c1-11(2)30-20-13(10-21)14(22)8-18(24-20)23-19(25)7-12-6-16(29-4)17(31(5,26)27)9-15(12)28-3/h6,8-9,11H,7H2,1-5H3,(H3,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50039634
PNG
(2,6-Dichloro-benzoic acid 1,1,3-trioxo-4-phenyl-1,...)
Show SMILES Clc1cccc(Cl)c1C(=O)OCN1C(=O)c2c(cccc2-c2ccccc2)S1(=O)=O
Show InChI InChI=1S/C21H13Cl2NO5S/c22-15-9-5-10-16(23)19(15)21(26)29-12-24-20(25)18-14(13-6-2-1-3-7-13)8-4-11-17(18)30(24,27)28/h1-11H,12H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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



Sterling Winthrop Pharmaceutical Research Division

Curated by ChEMBL


Assay Description
In vitro inhibition constant of human leukocyte elastase.


J Med Chem 37: 2623-6 (1994)


BindingDB Entry DOI: 10.7270/Q2ST7QGN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50232666
PNG
(CHEMBL4083059)
Show SMILES CN(C)Cc1cc2cn(c3cccc(o1)c23)S(=O)(=O)c1cccc2ccccc12
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Polish Academy of Sciences

Curated by ChEMBL




ACS Med Chem Lett 8: 390-394 (2017)


BindingDB Entry DOI: 10.7270/Q2DN479B
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163077
PNG
(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic aci...)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
Show InChI InChI=1S/C23H24ClN3O2S2/c1-14-18-11-16(24)3-6-22(18)30-23(14)31(28,29)26-17-4-5-21-19(12-17)20(13-25-21)15-7-9-27(2)10-8-15/h3-6,11-13,15,25-26H,7-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50163071
PNG
(Biphenyl-4-sulfonic acid [3-(2-diethylamino-ethyl)...)
Show SMILES CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)-c3ccccc3)cc12
Show InChI InChI=1S/C26H29N3O2S/c1-3-29(4-2)17-16-22-19-27-26-15-12-23(18-25(22)26)28-32(30,31)24-13-10-21(11-14-24)20-8-6-5-7-9-20/h5-15,18-19,27-28H,3-4,16-17H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Laboratorios Dr. Esteve S.A.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells


J Med Chem 48: 1781-95 (2005)


Article DOI: 10.1021/jm049615n
BindingDB Entry DOI: 10.7270/Q2ZP45N9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(MOUSE)
BDBM50058435
PNG
(CHEMBL3331463)
Show SMILES Cc1cc-2c(Cc3c(nn(c-23)-c2ccc(Cl)cc2Cl)C(=O)NN2CCCCCC2)s1
Show InChI InChI=1S/C22H22Cl2N4OS/c1-13-10-15-19(30-13)12-16-20(22(29)26-27-8-4-2-3-5-9-27)25-28(21(15)16)18-7-6-14(23)11-17(18)24/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,26,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

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



Universit£ degli Studi di Sassari

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting


Eur J Med Chem 85: 747-57 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.042
BindingDB Entry DOI: 10.7270/Q2X068Q0
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50205729
PNG
((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(methoxyamino)-2-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NOC)nc(nc12)C#Cc1ccccn1
Show InChI InChI=1S/C19H19N7O5/c1-20-18(29)15-13(27)14(28)19(31-15)26-9-22-12-16(25-30-2)23-11(24-17(12)26)7-6-10-5-3-4-8-21-10/h3-5,8-9,13-15,19,27-28H,1-2H3,(H,20,29)(H,23,24,25)/t13-,14+,15-,19+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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



University of Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7897-900 (2009)


Article DOI: 10.1021/jm900754g
BindingDB Entry DOI: 10.7270/Q2R211G6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113473
PNG
(CHEMBL3603920 | US10246432, Example 1)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-6-10(8-19)5-11(16(12)18)14-7-15(22-9-21-14)13-3-1-2-4-20-13/h1-7,9H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.30n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.41n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxytocin receptor


(HEK293)
BDBM50413725
PNG
(CHEMBL456254)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N(Cc1ccc(cn1)-c1ccccc1C)c1ccc(OC)nc1
Show InChI InChI=1S/C27H27N3O5S/c1-19-7-5-6-8-24(19)20-9-10-21(28-16-20)18-30(22-11-14-27(35-4)29-17-22)36(31,32)26-15-23(33-2)12-13-25(26)34-3/h5-17H,18H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay


Bioorg Med Chem Lett 19: 528-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.018
BindingDB Entry DOI: 10.7270/Q2N29Z5F
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113478
PNG
(CHEMBL3603925 | US10246432, Example 20)
Show SMILES Clc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8Cl2N4/c17-12-1-2-14(20-8-12)16-6-15(21-9-22-16)11-3-10(7-19)4-13(18)5-11/h1-6,8-9H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113475
PNG
(CHEMBL3603922 | US10246432, Example 18)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H8FN5/c18-14-1-2-15(21-9-14)17-6-16(22-10-23-17)13-4-11(7-19)3-12(5-13)8-20/h1-6,9-10H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50016506
PNG
(CHEMBL262687 | Sodium; (4-{2-(2-acetylamino-3-carb...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS([O-])(=O)=O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C50H65N9O13S/c1-4-6-16-37(56-48(67)40(54-30(3)60)24-32-19-21-33(22-20-32)29-73(70,71)72)46(65)53-28-43(61)55-41(25-34-27-52-36-18-12-11-15-35(34)36)49(68)57-38(17-7-5-2)47(66)59-42(26-44(62)63)50(69)58-39(45(51)64)23-31-13-9-8-10-14-31/h8-15,18-22,27,37-42,52H,4-7,16-17,23-26,28-29H2,1-3H3,(H2,51,64)(H,53,65)(H,54,60)(H,55,61)(H,56,67)(H,57,68)(H,58,69)(H,59,66)(H,62,63)(H,70,71,72)/p-1/t37-,38-,39-,40-,41-,42-/m0/s1
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
1.70n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of [3H]-Propionyl specific binding to Cholecystokinin 8 receptor of guinea pig pancreatic membrane


J Med Chem 32: 445-9 (1989)


BindingDB Entry DOI: 10.7270/Q2S181GT
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 2258 total )  |  Next  |  Last  >>
Jump to: