UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Clotrimazole Clotrimazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 ADME/T ≤ 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) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

Analogs

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Popular Name: Fluconazole Fluconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP121-1-B Cytochrome P450 121 (cluster #1 Of 1), Bacterial Bacteria 6000 0.33 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.43 Binding ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 4030 0.34 Binding ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 1), Other Other 500 0.40 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 3), Other Other 3500 0.35 Functional ≤ 10μM
Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 7350 0.33 Functional ≤ 10μM
Z50436-1-O Filobasidiella Neoformans (cluster #1 Of 3), Other Other 8500 0.32 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 800 0.39 Functional ≤ 10μM
Z50444-1-O Candida Parapsilosis (cluster #1 Of 2), Other Other 3400 0.35 Functional ≤ 10μM
Z50446-1-O Candida Tropicalis (cluster #1 Of 2), Other Other 4300 0.34 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 2700 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) -0.12 9.22 -12.26 1 7 0 82 306.276 5 ↓

Analogs

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Popular Name: Posaconazole Posaconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 82 0.19 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 73 0.20 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 2690 0.15 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 80 0.19 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) 4.33 -1.18 -20.69 1 12 0 115 700.791 12 ↓

Analogs

4097344
4097344
3830973
3830973
3830974
3830974
3830975
3830975

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 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
Ref Reference (pH 7) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

4097343
4097343

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 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
Ref Reference (pH 7) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

Analogs

11592754
11592754
11592755
11592755
842
842

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Popular Name: VORICONAZOLE VORICONAZOLE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 790 0.34 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8400 0.28 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 8700 0.28 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 429 0.36 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 3630 0.30 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) 1.49 8.74 -8.45 1 6 0 77 349.316 5 ↓

Parameters Provided:

annotation.name = Q96W81_ASPFM
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 'Q96W81\\_ASPFM' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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