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SMILES: CC1(CCC(CC#N)CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl

InChI Key:

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50585942   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50585942
PNG
(CHEMBL5092411)
Show SMILES CC1(CCC(CC#N)CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl |(-4.25,.28,;-4.65,-1.21,;-3.17,-.81,;-2.08,-1.9,;-2.48,-3.38,;-1.39,-4.47,;.1,-4.08,;1.59,-3.68,;-3.96,-3.78,;-5.05,-2.69,;-5.74,-.12,;-7.27,-.28,;-7.9,1.13,;-6.76,2.16,;-6.76,3.69,;-5.43,4.47,;-4.09,3.7,;-2.77,4.47,;-1.43,3.7,;-.1,4.47,;-1.43,2.16,;-2.76,1.39,;-4.09,2.16,;-5.42,1.39,;-.1,1.39,;-.1,-.16,;1.24,-.92,;2.57,-.15,;3.9,-.92,;5.23,-.15,;5.23,1.39,;6.56,2.15,;7.9,1.38,;7.9,-.15,;6.57,-.93,;2.57,1.39,;1.24,2.16,;1.24,3.7,)|
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PC cid
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n/an/a<500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP3A4 (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02192
BindingDB Entry DOI: 10.7270/Q26Q225J
More data for this
Ligand-Target Pair