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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

Draw Identity 99% 90% 80% 70%

Popular Name: capreomycin sulfate capreomycin sulfate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 2120 0.17 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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: capreomycin sulfate capreomycin sulfate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 2120 0.17 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

Analogs

4099073
4099073
4099074
4099074
3977774
3977774
3977773
3977773

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Popular Name: A-23187 A-23187

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 5210 0.19 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1259 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) 5.29 -3.03 -85.61 2 9 -1 129 522.622 7 ↓

Analogs

16248873
16248873

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Popular Name: DOXYCYCLINE HYDROCHLORIDE DOXYCYCLINE HYDROCHLORIDE

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And 21 More

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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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And 21 More

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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

34013998
34013998
13719774
13719774

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Popular Name: Demeclocycline hydrochloride Demeclocycline hydrochloride

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And 14 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 5920 0.23 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 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) -1.38 -2.26 -63.05 6 10 -1 184 463.85 1 ↓
Ref Reference (pH 7) -0.93 -2.27 -62.34 6 10 -1 184 463.85 1 ↓
Hi High (pH 8-9.5) -1.38 -1.28 -142.66 5 10 -2 187 462.842 1 ↓

Analogs

19868839
19868839
6566166
6566166
8691805
8691805

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Popular Name: Minocycline Hydrochloride Minocycline Hydrochloride

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And 27 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDFA-1-B Multidrug Translocase MdfA (cluster #1 Of 1), Bacterial Bacteria 2600 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 7230 0.22 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3000 0.23 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) -0.23 3.53 -52.8 6 10 0 169 457.483 3 ↓
Hi High (pH 8-9.5) -0.23 2.49 -137.36 4 10 -2 170 455.467 3 ↓
Mid Mid (pH 6-8) -0.96 -0.02 -17.13 6 10 0 165 457.483 2 ↓

Analogs

35024904
35024904
35024910
35024910
35024913
35024913

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Popular Name: minocycline hydrochloride minocycline hydrochloride

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDFA-1-B Multidrug Translocase MdfA (cluster #1 Of 1), Bacterial Bacteria 2600 0.24 Functional ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 7230 0.22 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3000 0.23 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) -1.54 5.08 -55.69 5 10 0 165 457.483 2 ↓
Hi High (pH 8-9.5) -1.54 6.08 -106.53 4 10 -1 168 456.475 2 ↓
Hi High (pH 8-9.5) -1.54 3.47 -74.77 4 10 -1 164 456.475 2 ↓

Analogs

538273
538273
22056311
22056311
22056381
22056381

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Popular Name: Ofloxacin Ofloxacin

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And 51 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 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) -0.26 10.08 -92.39 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -0.26 7.74 -63.35 0 7 -1 78 360.365 2 ↓
Mid Mid (pH 6-8) -3.01 8.22 -73.63 2 7 1 82 362.381 1 ↓

Analogs

22056311
22056311
22056381
22056381
537891
537891

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Popular Name: Levofloxacin Levofloxacin

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And 69 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.30 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3040 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 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) -0.26 9.75 -92.26 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -3.01 7.88 -73.44 2 7 1 82 362.381 1 ↓
Mid Mid (pH 6-8) -0.26 7.41 -63.01 0 7 -1 78 360.365 2 ↓

Analogs

5202214
5202214
5202216
5202216
3830925
3830925

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Popular Name: Idarubicin Idarubicin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 6680 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 1000 0.23 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 2 0.34 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) 0.89 -8.8 -51.03 7 10 1 178 498.508 3 ↓

Parameters Provided:

target.name = Z50380-2-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50380-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Z50380-2-O&target.type=F10&filter.purchasability=purchasable

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