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Assay Detail

CHEMBL829156

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Binding
Inhibitory concentration against DOXP reductoisomerase
ChEMBL ↗
43
Total Activities
43
Compounds Tested
1
Activity Types
0
Assay Parameters

Assay Information

Assay Type Binding
Organism Escherichia coli
Confidence 8 — Homologous single protein target
Curated By Expert

Target

1-deoxy-D-xylulose 5-phosphate reductoisomerase (CHEMBL4091) ↗
Type SINGLE PROTEIN
Organism Escherichia coli K-12

Publication

AFMoC enhances predictivity of 3D QSAR: a case study with DOXP-reductoisomerase.
Silber K, Heidler P, Kurz T, Klebe G.
J Med Chem (2005) 48 : 3547 -3563
PubMed 15887963 · DOI

Activity Statistics

Type Count Avg pChEMBL Best pChEMBL
IC50 43 5.45 7.70

Compounds Tested

Compound Name Phase Activities Best pChEMBL
CHEMBL203125 FOSMIDOMYCIN 3.0 1 7.70
CHEMBL205338 FR-900098 — 1 7.55
CHEMBL607359 — — 1 7.27
CHEMBL606521 — — 1 7.19
CHEMBL607492 — — 1 7.00
CHEMBL607488 — — 1 6.75
CHEMBL607412 — — 1 6.64
CHEMBL1161784 — — 1 6.59
CHEMBL205052 — — 1 6.55
CHEMBL606611 — — 1 6.19
CHEMBL607413 — — 1 6.15
CHEMBL607353 — — 1 6.00
CHEMBL606516 — — 1 5.77
CHEMBL607354 — — 1 5.75
CHEMBL607489 — — 1 5.74
CHEMBL1161779 — — 1 5.74
CHEMBL606519 — — 1 5.63
CHEMBL606522 — — 1 5.62
CHEMBL606610 — — 1 5.29
CHEMBL607491 — — 1 5.19
CHEMBL606613 — — 1 5.18
CHEMBL607414 — — 1 5.18
CHEMBL607355 — — 1 5.15
CHEMBL606612 — — 1 5.09
CHEMBL1161788 — — 1 5.01
CHEMBL606517 — — 1 4.96
CHEMBL606609 — — 1 4.85
CHEMBL607356 — — 1 4.85
CHEMBL607408 — — 1 4.80
CHEMBL607409 — — 1 4.80

Activity Data

Compound Name Type Rel. Value Units pChEMBL
CHEMBL203125 FOSMIDOMYCIN IC50 = 19.95 nM 7.70
CHEMBL205338 FR-900098 IC50 = 28.18 nM 7.55
CHEMBL607359 — IC50 = 53.7 nM 7.27
CHEMBL606521 — IC50 = 64.57 nM 7.19
CHEMBL607492 — IC50 = 100.0 nM 7.00
CHEMBL607488 — IC50 = 177.83 nM 6.75
CHEMBL607412 — IC50 = 229.09 nM 6.64
CHEMBL1161784 — IC50 = 257.04 nM 6.59
CHEMBL205052 — IC50 = 281.84 nM 6.55
CHEMBL606611 — IC50 = 645.65 nM 6.19
CHEMBL607413 — IC50 = 707.95 nM 6.15
CHEMBL607353 — IC50 = 1000.0 nM 6.00
CHEMBL606516 — IC50 = 1698.24 nM 5.77
CHEMBL607354 — IC50 = 1778.28 nM 5.75
CHEMBL1161779 — IC50 = 1819.7 nM 5.74
CHEMBL607489 — IC50 = 1819.7 nM 5.74
CHEMBL606519 — IC50 = 2344.23 nM 5.63
CHEMBL606522 — IC50 = 2398.83 nM 5.62
CHEMBL606610 — IC50 = 5128.61 nM 5.29
CHEMBL607491 — IC50 = 6456.54 nM 5.19
CHEMBL607414 — IC50 = 6606.93 nM 5.18
CHEMBL606613 — IC50 = 6606.93 nM 5.18
CHEMBL607355 — IC50 = 7079.46 nM 5.15
CHEMBL606612 — IC50 = 8128.31 nM 5.09
CHEMBL1161788 — IC50 = 9772.37 nM 5.01
CHEMBL606517 — IC50 = 10964.78 nM 4.96
CHEMBL606609 — IC50 = 14125.38 nM 4.85
CHEMBL607356 — IC50 = 14125.38 nM 4.85
CHEMBL607408 — IC50 = 15848.93 nM 4.80
CHEMBL607409 — IC50 = 15848.93 nM 4.80
CHEMBL1161785 — IC50 = 16218.1 nM 4.79
CHEMBL607411 — IC50 = 16982.44 nM 4.77
CHEMBL607410 — IC50 = 19952.62 nM 4.70
CHEMBL607487 — IC50 = 23988.33 nM 4.62
CHEMBL606614 — IC50 = 25703.96 nM 4.59
CHEMBL1161786 — IC50 = 31622.78 nM 4.50
CHEMBL607357 — IC50 = 36307.81 nM 4.44
CHEMBL1161787 — IC50 = 38018.94 nM 4.42
CHEMBL606518 — IC50 = 40738.03 nM 4.39
CHEMBL606520 — IC50 = 50118.72 nM 4.30
CHEMBL607486 — IC50 = 50118.72 nM 4.30
CHEMBL607490 — IC50 = 50118.72 nM 4.30
CHEMBL607358 — IC50 = 100000.0 nM 4.00