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BDBM50517670 CHEMBL4529215

SMILES: O[C@H]1CC[C@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2

InChI Key: InChIKey=ZSRMISLFIAYLCO-HXINIJMRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50517670   
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 theta type


(Homo sapiens (Human))		BDBM50517670
PNG
(CHEMBL4529215)
Show SMILES O[C@H]1CC[C@H](CC1)NC1C2CC3CC1CC(CNc1nc(NCc4ccccc4OC(F)(F)F)ncc1C#N)(C3)C2 |r,wD:4.7,1.0,TLB:12:13:40:10.11.39,12:11:8.13.14:40,THB:7:8:40:10.11.39,39:11:8:14.15.40,39:15:8:10.12.11,(53.17,-31.45,;54.35,-30.46,;55.8,-30.98,;56.98,-29.99,;56.71,-28.49,;55.26,-27.95,;54.08,-28.94,;57.88,-27.49,;59.33,-28.01,;61.08,-28.14,;61.53,-29.48,;62.68,-30.35,;61.05,-30.36,;60.6,-28.92,;61.83,-27.91,;63.45,-27.95,;64.78,-27.18,;66.12,-27.95,;66.12,-29.49,;64.8,-30.26,;64.79,-31.8,;63.46,-32.57,;63.46,-34.11,;62.12,-34.88,;60.79,-34.1,;59.46,-34.87,;59.46,-36.41,;60.8,-37.18,;62.13,-36.41,;63.46,-37.18,;63.47,-38.72,;63.48,-40.12,;62.23,-39.74,;64.72,-39.73,;66.13,-32.57,;67.47,-31.8,;67.46,-30.25,;68.79,-29.47,;70.12,-28.7,;63.87,-29.4,;62.23,-27.2,)|
Show InChI InChI=1S/C30H37F3N6O2/c31-30(32,33)41-25-4-2-1-3-19(25)15-35-28-36-16-22(14-34)27(39-28)37-17-29-11-18-9-20(12-29)26(21(10-18)13-29)38-23-5-7-24(40)8-6-23/h1-4,16,18,20-21,23-24,26,38,40H,5-13,15,17H2,(H2,35,36,37,39)/t18?,20?,21?,23-,24+,26?,29?
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PC cid
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PubMed
n/an/a 0.660n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay

Bioorg Med Chem 27: 790-799 (2019)


Article DOI: 10.1016/j.bmc.2019.01.019
More data for this
Ligand-Target Pair