BindingDB logo
myBDB logout

14 similar compounds to monomer 50318459

Compile data set for download or QSAR
Wt: 112.1
BDBM7
Purchase
Wt: 154.2
BDBM22773
Purchase
Wt: 222.3
BDBM22850
Purchase
Wt: 152.2
BDBM36263
Purchase
Wt: 152.2
BDBM36264
Purchase
Wt: 288.4
BDBM50025405
Purchase
Wt: 222.2
BDBM50088800
Wt: 182.2
BDBM50088801
Purchase
Wt: 426.7
BDBM50241943
Purchase
Wt: 288.4
BDBM50332829
Wt: 312.3
BDBM50214781
Wt: 323.5
BDBM50236191
Wt: 1529.7
BDBM50250582
Wt: 235.1
BDBM50286246
Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 46 hits for monomerid = 7,22773,22850,36263,36264,50025405,50088800,50088801,50241943,50332829,50214781,50236191,50250582,50286246   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
5 -11.3n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
27n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
72n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
72 -9.74n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
420n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.069
BindingDB Entry DOI: 10.7270/Q2WH2QF4
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
8.61E+3n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.069
BindingDB Entry DOI: 10.7270/Q2WH2QF4
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
8.93E+3n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.069
BindingDB Entry DOI: 10.7270/Q2WH2QF4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22773
PNG
(3,5,5-trimethylcyclohexane-1,2-dione | Benzil-rela...)
Show SMILES CC1CC(C)(C)CC(=O)C1=O
Show InChI InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM22773
PNG
(3,5,5-trimethylcyclohexane-1,2-dione | Benzil-rela...)
Show SMILES CC1CC(C)(C)CC(=O)C1=O
Show InChI InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22773
PNG
(3,5,5-trimethylcyclohexane-1,2-dione | Benzil-rela...)
Show SMILES CC1CC(C)(C)CC(=O)C1=O
Show InChI InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22773
PNG
(3,5,5-trimethylcyclohexane-1,2-dione | Benzil-rela...)
Show SMILES CC1CC(C)(C)CC(=O)C1=O
Show InChI InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22773
PNG
(3,5,5-trimethylcyclohexane-1,2-dione | Benzil-rela...)
Show SMILES CC1CC(C)(C)CC(=O)C1=O
Show InChI InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase using acetylthiocholine as substrate by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry


Bioorg Med Chem 19: 4635-43 (2011)


Article DOI: 10.1016/j.bmc.2011.06.012
BindingDB Entry DOI: 10.7270/Q2PR7WB9
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM7
PNG
(2-methylcyclohexan-1-one | 2-methylcyclohexanone)
Show SMILES CC1CCCCC1=O
Show InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
4.27E+5n/an/an/an/an/an/an/an/a



Artvin£oruh University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate


Bioorg Med Chem Lett 22: 1352-7 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.069
BindingDB Entry DOI: 10.7270/Q2WH2QF4
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088801
PNG
(2-Isobutyryl-cyclohexane-1,3-dione | CHEMBL167585 ...)
Show SMILES CC(C)C(=O)C1C(=O)CCCC1=O
Show InChI InChI=1S/C10H14O3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h6,9H,3-5H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.33E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50332829
PNG
((5R,8R,9S,10R,13S,14S)-10,13-dimethyldodecahydro-1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)CCC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-10-3-4-16(20)15(18)6-5-12-13-7-8-17(21)19(13,2)11-9-14(12)18/h12-15H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Tianjin University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase


Eur J Med Chem 45: 5612-20 (2010)

Checked by Author
Article DOI: 10.1016/j.ejmech.2010.09.011
BindingDB Entry DOI: 10.7270/Q2G44QH8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 128n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088800
PNG
(2-Cyclohexanecarbonyl-cyclohexane-1,3-dione | CHEM...)
Show SMILES O=C(C1CCCCC1)C1C(=O)CCCC1=O
Show InChI InChI=1S/C13H18O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h9,12H,1-8H2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.65E+5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088800
PNG
(2-Cyclohexanecarbonyl-cyclohexane-1,3-dione | CHEM...)
Show SMILES O=C(C1CCCCC1)C1C(=O)CCCC1=O
Show InChI InChI=1S/C13H18O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h9,12H,1-8H2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.63E+5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088801
PNG
(2-Isobutyryl-cyclohexane-1,3-dione | CHEMBL167585 ...)
Show SMILES CC(C)C(=O)C1C(=O)CCCC1=O
Show InChI InChI=1S/C10H14O3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h6,9H,3-5H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.33E+4n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver


Bioorg Med Chem Lett 12: 2271-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00432-8
BindingDB Entry DOI: 10.7270/Q25H7GS3
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50214781
PNG
(CHEMBL306548)
Show SMILES CC(C(O)=O)c1ccc2[C@H](O)[C@@H](Cc3ccccc3)COc2c1
Show InChI InChI=1S/C19H20O4/c1-12(19(21)22)14-7-8-16-17(10-14)23-11-15(18(16)20)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,20H,9,11H2,1H3,(H,21,22)/t12?,15-,18+/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 1.64E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LTB4 receptor induced chemotaxis of isolated human neutrophils


Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6VFK
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50214781
PNG
(CHEMBL306548)
Show SMILES CC(C(O)=O)c1ccc2[C@H](O)[C@@H](Cc3ccccc3)COc2c1
Show InChI InChI=1S/C19H20O4/c1-12(19(21)22)14-7-8-16-17(10-14)23-11-15(18(16)20)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,20H,9,11H2,1H3,(H,21,22)/t12?,15-,18+/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/a 1.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of leukotriene B4 (LTB4) binding to guinea pig spleen


Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6VFK
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 40n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50025405
PNG
(10,13-Dimethyl-tetradecahydro-cyclopenta[a]phenant...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM36263
PNG
((+)-camphor)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
Show InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.60E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel assessed as inhibition of mustard oil-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM36263
PNG
((+)-camphor)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
Show InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of thymol-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50241943
PNG
(CHEMBL485998 | Friedeline | friedelin)
Show SMILES C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
Show InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



National Cheng Kung University

Curated by ChEMBL


Assay Description
Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells


Bioorg Med Chem 16: 9867-70 (2008)


Article DOI: 10.1016/j.bmc.2008.09.021
BindingDB Entry DOI: 10.7270/Q2125TK2
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50241943
PNG
(CHEMBL485998 | Friedeline | friedelin)
Show SMILES C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
Show InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Universite Louis Pasteur

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay


J Med Chem 53: 178-90 (2010)


Article DOI: 10.1021/jm900872z
BindingDB Entry DOI: 10.7270/Q2RJ4KDW
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50236191
PNG
(CHEMBL4083025)
Show SMILES CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
Show InChI InChI=1S/C16H29N5S/c1-3-4-7-18-15-14(13(2)19-16(17)20-15)6-5-8-21-9-11-22-12-10-21/h3-12H2,1-2H3,(H3,17,18,19,20)
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 714n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter...


J Med Chem 60: 2084-2098 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01860
BindingDB Entry DOI: 10.7270/Q27083QG
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM50236191
PNG
(CHEMBL4083025)
Show SMILES CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
Show InChI InChI=1S/C16H29N5S/c1-3-4-7-18-15-14(13(2)19-16(17)20-15)6-5-8-21-9-11-22-12-10-21/h3-12H2,1-2H3,(H3,17,18,19,20)
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 167n/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter...


J Med Chem 60: 2084-2098 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01860
BindingDB Entry DOI: 10.7270/Q27083QG
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 118n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 360n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50286246
PNG
(CHEMBL4159695)
Show SMILES OC(=O)CNC(=O)c1c(O)ccc2ccnn12
Show InChI InChI=1S/C10H9N3O4/c14-7-2-1-6-3-4-12-13(6)9(7)10(17)11-5-8(15)16/h1-4,14H,5H2,(H,11,17)(H,15,16)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincub...


ACS Med Chem Lett 8: 1320-1325 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00404
BindingDB Entry DOI: 10.7270/Q21N83N8
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50286246
PNG
(CHEMBL4159695)
Show SMILES OC(=O)CNC(=O)c1c(O)ccc2ccnn12
Show InChI InChI=1S/C10H9N3O4/c14-7-2-1-6-3-4-12-13(6)9(7)10(17)11-5-8(15)16/h1-4,14H,5H2,(H,11,17)(H,15,16)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA


ACS Med Chem Lett 8: 1320-1325 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00404
BindingDB Entry DOI: 10.7270/Q21N83N8
More data for this
Ligand-Target Pair
Melanocortin receptor (M3 and M4)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 521n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088801
PNG
(2-Isobutyryl-cyclohexane-1,3-dione | CHEMBL167585 ...)
Show SMILES CC(C)C(=O)C1C(=O)CCCC1=O
Show InChI InChI=1S/C10H14O3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h6,9H,3-5H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.33E+4n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method


Bioorg Med Chem Lett 10: 843-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00115-3
BindingDB Entry DOI: 10.7270/Q2S75FK2
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088800
PNG
(2-Cyclohexanecarbonyl-cyclohexane-1,3-dione | CHEM...)
Show SMILES O=C(C1CCCCC1)C1C(=O)CCCC1=O
Show InChI InChI=1S/C13H18O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h9,12H,1-8H2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.65E+5n/an/an/an/an/an/a



Tunghai Christian University

Curated by ChEMBL


Assay Description
Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method


Bioorg Med Chem Lett 10: 843-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00115-3
BindingDB Entry DOI: 10.7270/Q2S75FK2
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088801
PNG
(2-Isobutyryl-cyclohexane-1,3-dione | CHEMBL167585 ...)
Show SMILES CC(C)C(=O)C1C(=O)CCCC1=O
Show InChI InChI=1S/C10H14O3/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h6,9H,3-5H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.33E+4n/an/an/an/an/an/a



Tunghai University

Curated by ChEMBL


Assay Description
Inhibition of pig HPPD


Bioorg Med Chem Lett 16: 6024-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.125
BindingDB Entry DOI: 10.7270/Q2MS3SFM
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Sus scrofa)
BDBM50088800
PNG
(2-Cyclohexanecarbonyl-cyclohexane-1,3-dione | CHEM...)
Show SMILES O=C(C1CCCCC1)C1C(=O)CCCC1=O
Show InChI InChI=1S/C13H18O3/c14-10-7-4-8-11(15)12(10)13(16)9-5-2-1-3-6-9/h9,12H,1-8H2
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.65E+5n/an/an/an/an/an/a



Tunghai University

Curated by ChEMBL


Assay Description
Inhibition of pig HPPD


Bioorg Med Chem Lett 16: 6024-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.125
BindingDB Entry DOI: 10.7270/Q2MS3SFM
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 16 hits for monomerid = 7,22773,22850,36263,36264,50025405,50088800,50088801,50241943,50332829,50214781,50236191,50250582,50286246
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM4
JPEG
BDBM7
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-2.010.142-2.131.486.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)

BDBM11
JPEG
BDBM7
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-3.75-0.498-3.272.746.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)

BDBM36271
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.40-3.79-2.614.707.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36271
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.58-2.20-3.384.097.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36272
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.82-2.60-3.224.277.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36272
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.68-1.88-3.804.167.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM11
JPEG
BDBM36263
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.34-2.04-3.303.927.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM11
JPEG
BDBM36264
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.040.655-5.693.707.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36267
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.64-2.62-3.024.147.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36267
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.13-1.73-3.403.767.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36268
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.58-2.43-3.154.097.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36268
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.37-1.08-4.293.947.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36269
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.17-3.68-2.494.537.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36269
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.49-1.80-3.694.037.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36270
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.95-2.64-3.314.367.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36270
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.54-2.58-2.954.067.2025



Nankai University





J Org Chem 69: 173-80 (2004)