UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25072404
25072404

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Popular Name: Methacycline hydrochloride Methacycline hydrochloride

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Vendors

And 8 More

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 2500 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) -1.75 -2.38 -66.56 6 10 -1 184 441.416 1 ↓
Hi High (pH 8-9.5) -1.02 -1.44 -112.17 5 10 -2 187 440.408 2 ↓
Hi High (pH 8-9.5) -1.75 -1.43 -155.4 5 10 -2 187 440.408 1 ↓

Analogs

19868839
19868839
6566166
6566166
8691805
8691805

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Popular Name: Minocycline Hydrochloride Minocycline Hydrochloride

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Vendors

And 27 More

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) -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

Find On: PubMed — Wikipedia — Google

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 ↓

Parameters Provided:

annotation.name = MDFA_ECOLI
anotation.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 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 'MDFA\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=MDFA_ECOLI&filter.purchasability=purchasable

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