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SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CC(=O)NCCCCCC(=O)N(C)Cc3ccc(cc3)C(=O)c3cc(O)c(O)c(c3)[N+]([O-])=O)NC(=O)c3ccc(cc3)N=[N+]=[N-])[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=XTHZOGHSFFUXRN-HKKSJEETSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50180954   
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
Lanosterol synthase


(Rattus norvegicus)		BDBM50180954
PNG
(CHEMBL3819488)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CC(=O)NCCCCCC(=O)N(C)Cc3ccc(cc3)C(=O)c3cc(O)c(O)c(c3)[N+]([O-])=O)NC(=O)c3ccc(cc3)N=[N+]=[N-])[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C52H69N11O14S/c1-62(32-34-12-14-35(15-13-34)48(68)37-29-41(63(73)74)49(69)42(64)30-37)46(67)11-3-2-6-20-55-45(66)31-39(57-50(70)36-16-18-38(19-17-36)60-61-53)51(71)56-22-8-24-76-26-28-77-27-25-75-23-7-21-54-44(65)10-5-4-9-43-47-40(33-78-43)58-52(72)59-47/h12-19,29-30,39-40,43,47,64,69H,2-11,20-28,31-33H2,1H3,(H,54,65)(H,55,66)(H,56,71)(H,57,70)(H2,58,59,72)/t39-,40-,43-,47-/m0/s1
PDB

KEGG

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 648n/an/an/an/an/an/a



Caprotec Bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged soluble COMT expressed in Escherichia coli BL21 using aesculetin as substrate after 60 mins by microplate ...

J Med Chem 59: 4664-75 (2016)


BindingDB Entry DOI: 10.7270/Q2WD42HW
More data for this
Ligand-Target Pair