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SMILES: N[C@]1(CC#N)CC[C@@H](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 = 50585945   
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))		BDBM50585945
PNG
(CHEMBL5088062)
Show SMILES N[C@]1(CC#N)CC[C@@H](CC1)n1cnc2cnc3cc(F)c(cc3c12)-c1ccc(Oc2ncccn2)cc1Cl |r,wU:7.10,1.0,(-2.87,-4.67,;-2.48,-3.19,;-1.39,-4.27,;.1,-3.88,;1.59,-3.48,;-2.08,-1.7,;-3.17,-.61,;-4.65,-1.01,;-5.05,-2.5,;-3.96,-3.58,;-5.74,.08,;-7.28,-.08,;-7.9,1.33,;-6.76,2.36,;-6.76,3.89,;-5.43,4.67,;-4.09,3.9,;-2.77,4.66,;-1.43,3.9,;-.1,4.67,;-1.43,2.36,;-2.76,1.59,;-4.09,2.36,;-5.42,1.59,;-.1,1.59,;-.1,.04,;1.24,-.72,;2.57,.05,;3.9,-.72,;5.23,.05,;5.23,1.59,;6.56,2.35,;7.9,1.58,;7.9,.05,;6.57,-.73,;2.57,1.59,;1.24,2.36,;1.24,3.9,)|
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 5.70E+3n/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