BDBM50241049 CHEMBL463763::Triptolide, 1::triptolide

SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

InChI Key InChIKey=DFBIRQPKNDILPW-CIVMWXNOSA-N

Data  1 KI  7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50241049   

TargetdCTP pyrophosphatase 1(Homo sapiens (Human))
Yale University

LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataKi:  1.68E+5nM ΔG°:  -5.15kcal/molepH: 7.4 T: 2°CAssay Description:Kinetic enzyme assays were performed in a 384-well, white plates (Nunc) on a Wallac Victor 2 plate reader using human DCTPP1 and triptolide and analo...More data for this Ligand-Target Pair
TargetProteinase-activated receptor 2(Homo sapiens (Human))
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 23nMAssay Description:Antagonist activity at human PAR2 expressed in human A549 cells coexpressing TACR1 assessed as inhibition of substance P-induced IL-8 production by E...More data for this Ligand-Target Pair
TargetdCTP pyrophosphatase 1(Homo sapiens (Human))
Yale University

LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 3.09E+4nMAssay Description:Inhibition of human dCTPase 1More data for this Ligand-Target Pair
TargetProstaglandin G/H synthase 2(Homo sapiens (Human))
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 40nMAssay Description:Inhibition of COX2More data for this Ligand-Target Pair
TargetdCTP pyrophosphatase 1(Homo sapiens (Human))
Yale University

LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 3.09E+4nMAssay Description:Inhibition of dCTPase 1 (unknown origin) expressed in Escherichia coli BL21 Star (DE3) using dCTP as substrate by luminescence assayMore data for this Ligand-Target Pair
TargetdCTP pyrophosphatase 1(Homo sapiens (Human))
Yale University

LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 3.09E+4nMAssay Description:Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...More data for this Ligand-Target Pair
TargetdCTP pyrophosphatase 1(Homo sapiens (Human))
Yale University

LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 3.09E+4nMAssay Description:Inhibition of human recombinant DCTPP1 expressed in Escherichia coli BL21 Star (DE3) using dCTP as substrate by PPiLight assayMore data for this Ligand-Target Pair
TargetProteinase-activated receptor 2(Homo sapiens (Human))
The University of Queensland

Curated by ChEMBL
LigandPNGBDBM50241049(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Affinity DataIC50: 14nMAssay Description:Antagonist activity at human PAR2 expressed in human A549 cells assessed as inhibition of 2f-LIGRLO-NH2-induced NFkappaB activation by luciferase rep...More data for this Ligand-Target Pair