BindingDB logo
myBDB logout

BDBM50357700 PTILOMYCALIN A

SMILES: CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1

InChI Key: InChIKey=XCQKBLKCMOARAT-NKRWMSOWNA-O

Data: 3 IC50

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 3 hits for monomerid = 50357700   
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
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/s2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 100 uM epinephrine as substrate preincubated for 30 mins before ...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/s2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 300 uM L-dopa as substrate preincubated for 30 mins before subst...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair
Laccase


(Trametes versicolor)
BDBM50357700
PNG
(PTILOMYCALIN A)
Show SMILES CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCCN)[C@]5(CCC[C@@H](C)O5)NC(N2)=[N+]34)O1
Show InChI InChI=1/C45H82N6O5/c1-3-38-24-16-17-28-44(56-38)35-37-26-27-39-41(45(29-21-23-36(2)55-45)49-43(48-44)51(37)39)42(53)54-34-20-14-12-10-8-6-4-5-7-9-11-13-15-25-40(52)50(33-22-31-47)32-19-18-30-46/h36-39,41H,3-35,46-47H2,1-2H3,(H,48,49)/p+1/t36-,37+,38+,39-,41-,44+,45-/s2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trametes versicolor laccase assessed as production of dopachrome using 200 uM dopamine as substrate preincubated for 30 mins before sub...


Bioorg Med Chem 19: 6654-7 (2011)


Article DOI: 10.1016/j.bmc.2011.05.041
BindingDB Entry DOI: 10.7270/Q2SJ1M1J
More data for this
Ligand-Target Pair