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BDBM50491330 CHEMBL2382382

SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3OC)c2c1

InChI Key: InChIKey=ACVNPBPBFGAAQJ-SGUQQXKUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50491330   
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
DNA Gyrase


(Staphylococcus aureus)		BDBM50491330
PNG
(CHEMBL2382382)
Show SMILES COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3OC)c2c1 |r,wU:10.10,14.13,19.20,(8.61,-12.55,;9.95,-11.78,;11.29,-12.54,;11.29,-14.09,;12.62,-14.86,;13.95,-14.08,;15.29,-14.85,;16.62,-14.07,;16.61,-12.53,;15.28,-11.77,;15.27,-10.23,;13.93,-9.46,;16.6,-9.45,;17.94,-10.21,;19.27,-9.43,;20.6,-10.2,;21.93,-9.43,;21.93,-7.89,;20.59,-7.13,;19.25,-7.9,;17.91,-7.14,;16.59,-7.91,;17.91,-5.6,;23.26,-7.12,;24.75,-7.5,;25.14,-5.99,;23.68,-5.61,;26.46,-5.22,;27.8,-5.98,;29.13,-5.2,;30.47,-5.96,;29.12,-3.66,;27.77,-2.9,;27.75,-1.36,;26.45,-3.68,;25.11,-2.93,;25.09,-1.39,;13.95,-12.54,;12.62,-11.77,)|
Show InChI InChI=1S/C30H34F2N2O5/c1-38-21-4-5-27-24(15-21)22(7-9-33-27)28(35)6-3-17-8-10-34(16-25(17)30(36)37)20-11-18(12-20)23-13-19(31)14-26(32)29(23)39-2/h4-5,7,9,13-15,17-18,20,25,28,35H,3,6,8,10-12,16H2,1-2H3,(H,36,37)/t17-,18?,20?,25+,28+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.25E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase

Bioorg Med Chem Lett 23: 2955-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.047
BindingDB Entry DOI: 10.7270/Q2KW5JXG
More data for this
Ligand-Target Pair