UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25539400
25539400

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Popular Name: C6H10N2OS2; LS-172920; PDTC; Pyrrolidinecarbodithioic acid, (S)-; proline dithiocarbamate; prolinedithiocarbamate C6H10N2OS2; LS-172920; PDTC; Pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80548-5-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #5 Of 5), Other Other 6110 0.91 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 5120 0.93 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) 1.23 3.82 -31.93 2 1 0 17 147.268 1 ↓

Analogs

5178755
5178755
5700567
5700567

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Popular Name: Diethylnorspermine Diethylnorspermine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 7000 0.42 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 650 0.51 Functional ≤ 10μM
Z81248-2-O Malme-3M (Melanoma Cells) (cluster #2 Of 3), Other Other 200 0.55 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) -0.38 4.81 -271.51 8 4 4 66 248.459 14 ↓

Analogs

8214671
8214671
8216386
8216386
40892154
40892154
8034905
8034905

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Popular Name: Sphinganine Sphinganine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 3530 0.36 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) 5.40 -5.03 -41.18 5 3 1 68 302.523 16 ↓

Analogs

39284929
39284929
39284930
39284930
44232464
44232464
44232468
44232468
44232472
44232472

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Popular Name: (2S)-2-aminohexadecan-1-ol (2S)-2-aminohexadecan-1-ol

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 98 0.55 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 137 0.53 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 7000 0.40 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) 5.54 7.09 -37.43 4 2 1 48 258.47 14 ↓
Hi High (pH 8-9.5) 5.54 6.79 -2.1 3 2 0 46 257.462 14 ↓

Analogs

39284929
39284929
39284930
39284930
44232464
44232464
44232468
44232468
44232472
44232472

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Popular Name: (2R)-2-aminohexadecan-1-ol (2R)-2-aminohexadecan-1-ol

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 69 0.56 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 98 0.55 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 7000 0.40 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) 5.54 7.09 -37.43 4 2 1 48 258.47 14 ↓
Hi High (pH 8-9.5) 5.54 6.7 -3.02 3 2 0 46 257.462 14 ↓

Analogs

4073970
4073970
4536598
4536598
8579261
8579261
11592912
11592912
11592913
11592913

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Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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And 38 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
Z50347-2-O Saccharomyces Cerevisiae (cluster #2 Of 3), Other Other 88 0.49 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 200 0.47 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 400 0.45 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 930 0.42 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 5000 0.37 Functional ≤ 10μM
Z80026-2-O AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 3600 0.38 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 1500 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3500 0.38 Functional ≤ 10μM
Z80485-2-O SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other Other 1000 0.42 Functional ≤ 10μM
Z80490-1-O SK-MES-1 (cluster #1 Of 4), Other Other 2700 0.39 Functional ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 530 0.44 Functional ≤ 10μM
Z80653-1-O 9L (Glioma Cells) (cluster #1 Of 2), Other Other 200 0.47 Functional ≤ 10μM
Z80874-4-O CEM (T-cell Leukemia) (cluster #4 Of 7), Other Other 80 0.50 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 2500 0.39 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 930 0.42 Functional ≤ 10μM
Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 1200 0.41 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 533 0.44 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1200 0.41 Functional ≤ 10μM
Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 912 0.42 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) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

Analogs

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Popular Name: Phytosphingosine Phytosphingosine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 3750 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) 4.25 -7.6 -39.68 6 4 1 88 318.522 16 ↓

Analogs

1532339
1532339

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Popular Name: cetrimonium bromide cetrimonium bromide

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And 20 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYN1-1-E Dynamin-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4370 0.38 Binding ≤ 10μM
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 800 0.43 Functional ≤ 10μM
Z80064-2-O CCRF-CEM (T-cell Leukemia) (cluster #2 Of 9), Other Other 3250 0.38 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 750 0.43 Functional ≤ 10μM
Z80682-5-O A549 (Lung Carcinoma Cells) (cluster #5 Of 11), Other Other 760 0.43 Functional ≤ 10μM
Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 1980 0.40 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 4100 0.38 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 4500 0.37 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) 3.87 5.4 -28.88 0 1 1 0 284.552 15 ↓

Parameters Provided:

target.name = Z81072-7-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 'Z81072-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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