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BDBM50099645 CHEMBL49689::Thymeleatoxin

SMILES: C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C

InChI Key: InChIKey=OTTFLYUONKAFGT-BSQNJQRESA-N

Data: 7 KI

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50099645   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 2.71n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 7.80n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (F13G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 11.3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (L20G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 19.1n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T12G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 47.1n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (Q27V)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 86.6n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from protein kinase C delta C1b domain mutant (T8G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair
Protein kinase C delta


(Mus musculus)		BDBM50099645
PNG
(CHEMBL49689 | Thymeleatoxin)
Show SMILES C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
Show InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29?,30-,31-,32+,33-,34+,35+,36?/m1/s1
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 417n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-PDBu from protein kinase C delta C1b domain mutant (P11G)

J Med Chem 44: 1690-701 (2001)


BindingDB Entry DOI: 10.7270/Q2RR1ZX3
More data for this
Ligand-Target Pair