UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2086
2086

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Popular Name: Sulbactam Sulbactam

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 6200 0.49 Binding ≤ 10μM
A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 75 0.66 Binding ≤ 10μM
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 1400 0.55 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 6500 0.48 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 800 0.57 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 370 0.60 Binding ≤ 10μM
D5HSX5-1-B Extended-spectrum Beta-lactamase PER-6 (cluster #1 Of 1), Bacterial Bacteria 4000 0.50 Binding ≤ 10μM
Q0VTR6-1-B ADC-14 Protein (cluster #1 Of 1), Bacterial Bacteria 1120 0.56 Binding ≤ 10μM
Q0VTR8-1-B ADC-16 Protein (cluster #1 Of 1), Bacterial Bacteria 7758 0.48 Binding ≤ 10μM
Q7X575-1-B Beta-lactamase SHV-11 (cluster #1 Of 1), Bacterial Bacteria 2400 0.52 Binding ≤ 10μM
Z50185-1-O Staphylococcus Aureus (cluster #1 Of 1), Other Other 6800 0.48 Binding ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 1), Other Other 1900 0.53 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.38 -0.6 -51.76 0 6 -1 95 232.237 1 ↓
Lo Low (pH 4.5-6) 3.65 6.84 -38.29 3 3 1 46 292.443 7 ↓

Analogs

8214681
8214681
8214760
8214760

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Popular Name: JAN JAN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TARB1-1-E TAR RNA Binding Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.18 Binding ≤ 10μM
TRBP2-1-E TAR RNA Binding Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.18 Binding ≤ 10μM
Z50212-7-O Escherichia Coli (cluster #7 Of 7), Other Other 1050 0.21 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 500 0.22 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.28 -15.28 -142.69 19 19 3 339 584.604 11 ↓
Mid Mid (pH 6-8) -5.28 -16.72 -90.55 18 19 2 335 583.596 11 ↓

Analogs

8214392
8214392
38139392
38139392
38139393
38139393

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Popular Name: gentamicin sulfate gentamicin sulfate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-7-O Escherichia Coli (cluster #7 Of 7), Other Other 30 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.21 -7.42 -414.09 16 12 5 214 482.643 7 ↓
Hi High (pH 8-9.5) -4.21 -9.07 -99.13 13 12 2 206 479.619 7 ↓
Hi High (pH 8-9.5) -4.21 -8.66 -180.42 14 12 3 208 480.627 7 ↓

Analogs

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Popular Name: Clodronate Clodronate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-2-O Escherichia Coli (cluster #2 Of 7), Other Other 9000 0.64 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.97 -0.54 -355.39 0 6 -4 126 240.859 2 ↓
Mid Mid (pH 6-8) -0.97 -1.63 -218.59 1 6 -3 124 241.867 2 ↓
Lo Low (pH 4.5-6) -0.97 -2.73 -107.25 2 6 -2 121 242.875 2 ↓

Analogs

608059
608059

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Popular Name: Thiamphenicol Thiamphenicol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 400 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.36 -7.65 -16.88 3 6 0 103 356.227 6 ↓

Analogs

1622
1622

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Popular Name: Linezolid Linezolid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 950 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 4.03 -20.29 1 7 0 71 337.351 4 ↓

Analogs

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Popular Name: Chloramphenicol Chloramphenicol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100284-1-O Ribosome (cluster #1 Of 1), Other Other 1000 0.42 Binding ≤ 10μM
Z100697-1-O Xanthomonas Campestris (cluster #1 Of 1), Other Other 3600 0.38 Functional ≤ 10μM
Z102098-1-O Staphylococcus Lentus (cluster #1 Of 1), Other Other 2300 0.39 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 700 0.43 Functional ≤ 10μM
Z50278-1-O Bacillus Subtilis (cluster #1 Of 2), Other Other 9000 0.35 Functional ≤ 10μM
Z50375-1-O Propionibacterium Acnes (cluster #1 Of 1), Other Other 1000 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.73 2.77 -13.25 3 7 0 115 323.132 6 ↓

Analogs

16248873
16248873

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Popular Name: DOXYCYCLINE HYDROCHLORIDE DOXYCYCLINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 9200 0.22 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 760 0.27 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9700 0.22 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 0.98 -89.55 6 10 -1 188 443.432 2 ↓
Ref Reference (pH 7) -0.56 -4.34 -53.29 6 10 -1 185 443.432 2 ↓
Hi High (pH 8-9.5) -1.61 -2.24 -69.99 6 10 -1 184 443.432 1 ↓

Analogs

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Popular Name: Tetracycline hydrochloride Tetracycline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103461-1-O Dermabacter Hominis (cluster #1 Of 1), Other Other 1200 0.26 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 2800 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 410 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 697 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.24 0.59 -95.46 6 10 -1 188 443.432 2 ↓
Hi High (pH 8-9.5) -0.69 -1.58 -146.85 5 10 -2 187 442.424 2 ↓
Hi High (pH 8-9.5) -0.24 -0.62 -247.57 4 10 -3 190 441.416 2 ↓

Analogs

22129849
22129849
32911503
32911503
3830926
3830926
3830927
3830927

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Popular Name: Imipenem Imipenem

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2RP81-1-B PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 60 0.51 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 150 0.48 Binding ≤ 10μM
Z50028-2-O Streptococcus Pneumoniae (cluster #2 Of 2), Other Other 5300 0.37 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 10 0.56 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.73 -0.55 -82.15 4 7 0 118 299.352 7 ↓

Analogs

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Popular Name: Ceftriaxone Ceftriaxone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50028-1-O Streptococcus Pneumoniae (cluster #1 Of 2), Other Other 5500 0.20 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 290 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.22 2.61 -130.09 3 15 -2 221 552.576 8 ↓

Analogs

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Popular Name: BEKANAMYCIN SULFATE BEKANAMYCIN SULFATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 1400 0.25 Binding ≤ 10μM
Z50212-7-O Escherichia Coli (cluster #7 Of 7), Other Other 400 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.82 -21.35 -307.83 20 15 4 295 487.551 6 ↓
Hi High (pH 8-9.5) -5.82 -22.1 -130.72 18 15 2 292 485.535 6 ↓
Hi High (pH 8-9.5) -5.82 -22.05 -114.94 18 15 2 292 485.535 6 ↓

Analogs

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Popular Name: medronic acid medronic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-2-O Escherichia Coli (cluster #2 Of 7), Other Other 510 0.98 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.21 -3.02 -228.45 1 6 -3 124 172.977 2 ↓
Hi High (pH 8-9.5) -2.21 -1.93 -368.21 0 6 -4 126 171.969 2 ↓
Mid Mid (pH 6-8) -2.21 -4.12 -114.07 2 6 -2 121 173.985 2 ↓

Analogs

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Popular Name: Fosmidomycin Fosmidomycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DXR-2-B 1-deoxyxylulose-5-phosphate Reductoisomerase (cluster #2 Of 2), Bacterial Bacteria 21 0.98 Binding ≤ 10μM
Z50212-4-O Escherichia Coli (cluster #4 Of 7), Other Other 220 0.85 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 480 0.80 Functional ≤ 10μM
Z50426-2-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #2 Of 9), Other Other 3700 0.69 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.58 -1.63 -45.27 2 6 -1 101 182.092 4 ↓

Analogs

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Popular Name: N-[[2-oxo-3-(2-oxo-9-bicyclo[5.4.0]undeca-8,10,12-trienyl)-oxazolidin-5-yl]methyl]acetamide N-[[2-oxo-3-(2-oxo-9-bicyclo[5.4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3900 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 -1.27 -18.71 1 6 0 75 316.357 3 ↓

Analogs

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Popular Name: Imino-bis(methylphosphonic acid) Imino-bis(methylphosphonic acid)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-4-O Escherichia Coli (cluster #4 Of 7), Other Other 580 0.79 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.44 -2.59 -194.69 2 7 -3 143 202.019 4 ↓
Mid Mid (pH 6-8) -2.44 -3.7 -111.02 3 7 -2 140 203.027 4 ↓
Lo Low (pH 4.5-6) -2.44 -4.82 -44.14 4 7 -1 137 204.035 4 ↓

Analogs

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Popular Name: 1,2-Bis(dimethoxyphosphoryl)benzene 1,2-Bis(dimethoxyphosphoryl)benzene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-5-O Escherichia Coli (cluster #5 Of 7), Other Other 68 0.56 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 4.73 -18.17 0 6 0 71 294.18 6 ↓

Analogs

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Popular Name: 1-[(2'-hydroxyethoxy)-methyl]-5-fluorouracil 1-[(2'-hydroxyethoxy)-methyl]-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-6-O Escherichia Coli (cluster #6 Of 7), Other Other 9500 0.50 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.27 -4.05 -16.22 2 6 0 84 204.157 4 ↓

Analogs

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Popular Name: Aminopterin Aminopterin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 35 0.33 Binding ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 320 0.28 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 4 0.37 Functional ≤ 10μM
Z80119-1-O Detroit 98 (cluster #1 Of 1), Other Other 2 0.38 Functional ≤ 10μM
Z80171-1-O HuTu80 (cluster #1 Of 1), Other Other 5 0.36 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7900 0.22 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 7 0.36 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 4 0.37 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 2050 0.25 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 320 0.28 Functional ≤ 10μM
Z81131-1-O L Cells (Fibroblasts) (cluster #1 Of 1), Other Other 2 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.21 4.48 -122.21 6 13 -2 225 438.404 9 ↓
Lo Low (pH 4.5-6) -2.21 4.93 -127.62 7 13 -1 226 439.412 9 ↓

Analogs

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Popular Name: Sparsomycin Sparsomycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-6-O Escherichia Coli (cluster #6 Of 7), Other Other 20 0.47 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.01 -8.86 -22.27 4 8 0 132 361.445 8 ↓

Analogs

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Popular Name: 4-(2-methyl-1,3-thiazol-4-yl)benzene-1,2-diol hydrochloride 4-(2-methyl-1,3-thiazol-4-yl)ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-3-O Escherichia Coli (cluster #3 Of 7), Other Other 5600 0.53 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 1.07 -10.42 2 3 0 53 207.254 1 ↓

Analogs

4554508
4554508
4554509
4554509
4554510
4554510
4554511
4554511
1169
1169

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Popular Name: Potassium clavulanate Potassium clavulanate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A0ZX81-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 1720 0.58 Binding ≤ 10μM
A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 70 0.72 Binding ≤ 10μM
A4KCT8-1-B Gil1 (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 85 0.71 Binding ≤ 10μM
AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 170 0.68 Binding ≤ 10μM
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 80 0.71 Binding ≤ 10μM
BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
BLO1-1-B Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial Bacteria 3200 0.55 Binding ≤ 10μM
D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 100 0.70 Binding ≤ 10μM
Q2XPY6-1-B Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial Bacteria 10 0.80 Binding ≤ 10μM
Q4TVR4-1-B Beta-lactamase SHV-55 (cluster #1 Of 1), Bacterial Bacteria 20 0.77 Binding ≤ 10μM
Q50H31-1-B Class D Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 2000 0.57 Binding ≤ 10μM
Q6GWS8-1-B Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial Bacteria 8600 0.51 Binding ≤ 10μM
Q9EXV5-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
BLAT-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 60 0.72 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 40 0.74 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.42 -3.38 -49.41 1 6 -1 90 198.154 2 ↓

Analogs

597112
597112
6385314
6385314
39294843
39294843

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Popular Name: Ciprofloxacin Ciprofloxacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2300 0.33 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2500 0.33 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3020 0.32 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 410 0.37 Binding ≤ 10μM
Z50117-1-O Pseudomonas Aeruginosa (cluster #1 Of 2), Other Other 220 0.39 Functional ≤ 10μM
Z50185-3-O Staphylococcus Aureus (cluster #3 Of 4), Other Other 400 0.37 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 10 0.47 Functional ≤ 10μM
Z50378-1-O Mycobacterium Intracellulare (cluster #1 Of 1), Other Other 910 0.35 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 1980 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9440 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.70 9.07 -109.14 2 6 0 82 331.347 3 ↓
Hi High (pH 8-9.5) -0.70 7.77 -65.4 1 6 -1 77 330.339 3 ↓
Mid Mid (pH 6-8) -3.45 7.06 -88.49 3 6 1 85 332.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triclosan Triclosan

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Vendors

And 43 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-2-E Carbonyl Reductase [NADPH] 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.59 Binding ≤ 10μM
Q6UCJ9-1-E Enoyl-acyl Carrier Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.63 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
Q9BJJ9-3-E Enoyl-ACP Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 200 0.55 Binding ≤ 10μM
FABI-2-B Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 2), Bacterial Bacteria 70 0.59 Binding ≤ 10μM
INHA-4-B Enoyl-[acyl-carrier-protein] Reductase (cluster #4 Of 4), Bacterial Bacteria 3000 0.45 Binding ≤ 10μM
Z50212-3-O Escherichia Coli (cluster #3 Of 7), Other Other 750 0.50 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 774 0.50 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.13 6.75 -4 1 2 0 29 289.545 2 ↓
Mid Mid (pH 6-8) 5.13 7.67 -38.31 0 2 -1 32 288.537 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Etidronate disodium Etidronate disodium

Find On: PubMed — Wikipedia — Google

Vendors

And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-2-O Escherichia Coli (cluster #2 Of 7), Other Other 330 0.82 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.43 -5.34 -225.71 2 7 -3 144 203.003 2 ↓
Hi High (pH 8-9.5) -2.43 -4.24 -364.14 1 7 -4 147 201.995 2 ↓
Mid Mid (pH 6-8) -2.43 -6.47 -111.47 3 7 -2 141 204.011 2 ↓

Parameters Provided:

annotation.name = Z50212
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z50212' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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