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BDBM50258529 CHEMBL449158::bryostatin 1

SMILES: CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC

InChI Key: InChIKey=MJQUEDHRCUIRLF-TVIXENOKSA-N

Data: 2 KI  5 Kd

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 = 50258529   
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 type


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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CHEMBL
KEGG
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PC sid
UniChem

Patents

Article
PubMed
0.440n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 3969-81 (2009)


Article DOI: 10.1021/jm900229p
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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CHEMBL
KEGG
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PC sid
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Article
PubMed
0.480n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of [20-3H]phorbol 12,13-dibutyrate binding to human PKCalpha by scintillation counting based poly(ethylene) glycol precipitation assay


J Nat Prod 78: 896-900 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00094
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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KEGG
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Article
PubMed
n/an/an/a 0.420n/an/an/an/an/a



National Cancer Institute





ACS Chem Biol 8: 767-77 (2013)


Article DOI: 10.1021/cb300671s
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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KEGG
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Article
PubMed
n/an/an/a 0.240n/an/an/an/an/a



National Cancer Institute





ACS Chem Biol 8: 767-77 (2013)


Article DOI: 10.1021/cb300671s
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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PubMed
n/an/an/a 0.730n/an/an/an/an/a



National Cancer Institute





ACS Chem Biol 8: 767-77 (2013)


Article DOI: 10.1021/cb300671s
More data for this
Ligand-Target Pair
PKC alpha [mouse]


(Mus musculus)
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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CHEMBL
KEGG
PC cid
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Article
PubMed
n/an/an/a 0.480n/an/an/an/an/a



National Cancer Institute





ACS Chem Biol 8: 767-77 (2013)


Article DOI: 10.1021/cb300671s
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50258529
PNG
(CHEMBL449158 | bryostatin 1)
Show SMILES CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
Show InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
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CHEMBL
KEGG
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UniChem

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Article
PubMed
n/an/an/a 0.260n/an/an/an/an/a



National Cancer Institute





ACS Chem Biol 8: 767-77 (2013)


Article DOI: 10.1021/cb300671s
More data for this
Ligand-Target Pair