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SMILES: Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1)-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 = 50585943   
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))		BDBM50585943
PNG
(CHEMBL5076921)
Show SMILES Cc1nc2cnc3cc(F)c(cc3c2n1[C@H]1CC[C@@](N)(CC#N)CC1)-c1ccc(Oc2ncccn2)cc1Cl |r,wU:15.17,wD:18.21,(-7.97,-1.41,;-7.2,-.08,;-7.83,1.33,;-6.69,2.36,;-6.69,3.89,;-5.36,4.67,;-4.02,3.9,;-2.69,4.66,;-1.36,3.9,;-.02,4.67,;-1.36,2.36,;-2.69,1.59,;-4.02,2.36,;-5.35,1.59,;-5.67,.08,;-4.58,-1.01,;-3.09,-.61,;-2.01,-1.7,;-2.4,-3.19,;-2.8,-4.67,;-1.32,-4.27,;.17,-3.88,;1.66,-3.48,;-3.89,-3.58,;-4.98,-2.49,;-.02,1.59,;-.02,.04,;1.31,-.72,;2.64,.05,;3.97,-.72,;5.31,.05,;5.31,1.59,;6.64,2.35,;7.97,1.58,;7.97,.05,;6.64,-.73,;2.64,1.59,;1.31,2.36,;1.31,3.9,)|
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+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