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BDBM25465 (1R,2R,5S,6S,10S,13S,15R)-5-acetyl-13-hydroxy-6,10-dimethylpentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-diene-16,17-dicarboxylic acid::NSC9746

SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]33C=C[C@]21C(C3C(O)=O)C(O)=O

InChI Key: InChIKey=NEZTUQCJKXTWFV-JIQJOFIQSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 25465   
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
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25465
PNG
((1R,2R,5S,6S,10S,13S,15R)-5-acetyl-13-hydroxy-6,10...)
Show SMILES CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]33C=C[C@]21C(C3C(O)=O)C(O)=O
Show InChI InChI=1S/C25H32O6/c1-13(26)15-4-5-16-22(15,2)8-7-17-23(3)9-6-14(27)12-24(23)10-11-25(16,17)19(21(30)31)18(24)20(28)29/h7,10-11,14-16,18-19,27H,4-6,8-9,12H2,1-3H3,(H,28,29)(H,30,31)/t14-,15+,16+,18?,19?,22+,23+,24-,25-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.27E+5n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)


Article DOI: 10.1021/jm800571m
BindingDB Entry DOI: 10.7270/Q2PK0DFG
More data for this
Ligand-Target Pair