UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4073970
4073970
4536598
4536598
8579261
8579261
11592912
11592912
11592913
11592913

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Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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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: 17Alpha-methylestradiol 17Alpha-methylestradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5600 0.35 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5600 0.35 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5600 0.35 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 3090 0.37 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 7140 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) 3.88 -2.28 -4.81 2 2 0 40 286.415 0 ↓

Analogs

3996018
3996018
5855431
5855431
6482664
6482664
22062280
22062280
34019293
34019293

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Popular Name: 2-Methoxyestradiol 2-Methoxyestradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.35 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.35 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.34 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 900 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 842 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 2650 0.35 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 867 0.39 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other Other 840 0.39 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 500 0.40 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1000 0.38 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 608 0.40 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 790 0.39 Functional ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other Other 840 0.39 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) 3.25 4.79 -6.89 2 3 0 50 302.414 1 ↓

Analogs

8762249
8762249
8762252
8762252
8835967
8835967
8835968
8835968
8952537
8952537

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Popular Name: Betulonic acid Betulonic acid

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4710 0.23 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 630 0.26 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 3260 0.23 Functional ≤ 10μM
Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 2500 0.24 Functional ≤ 10μM
Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5700 0.22 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 6000 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 2610 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 2980 0.23 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 9770 0.21 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other Other 6000 0.22 ADME/T ≤ 10μM
Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other Other 3800 0.23 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) 6.86 14.43 -48.14 0 3 -1 57 453.687 2 ↓
Lo Low (pH 4.5-6) 6.86 12.66 -7.5 1 3 0 54 454.695 2 ↓

Analogs

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Popular Name: sch 642305 sch 642305

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 20 0.60 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 20 0.60 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) 1.56 4.43 -11.51 1 4 0 64 252.31 0 ↓

Analogs

60292553
60292553

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Popular Name: Triptolide Triptolide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 24 0.41 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 2 0.47 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 50 0.39 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 19 0.42 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 10 0.43 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 43 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z80559-2-O U251 (cluster #2 Of 3), Other Other 49 0.39 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 59 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 43 0.40 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 47 0.39 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 24 0.41 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 29 0.41 Functional ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 9200 0.27 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) 0.57 -5.07 -17.26 1 6 0 84 360.406 1 ↓

Analogs

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Popular Name: Cladospironebisepoxide Cladospironebisepoxide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-1-E Thioredoxin Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1500 0.30 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 2000 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) 0.97 2.96 -27.02 2 7 0 101 366.325 0 ↓

Parameters Provided:

target.name = Z81252-4-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 'Z81252-4-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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