UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: geldanamycin geldanamycin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 775 0.21 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.22 Binding ≤ 10μM
HSP90-1-E Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.20 Binding ≤ 10μM
ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.26 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.25 Functional ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 4800 0.19 Binding ≤ 10μM
Z50347-1-O Saccharomyces Cerevisiae (cluster #1 Of 1), Other Other 4800 0.19 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 200 0.23 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 25 0.27 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 22 0.27 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 9600 0.18 Functional ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 36 0.26 Functional ≤ 10μM
Z80359-1-O P19 (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 70 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 30 0.26 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 3 0.30 Functional ≤ 10μM
Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 450 0.22 Functional ≤ 10μM
Z81331-5-O SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other Other 6 0.29 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) 1.52 3.25 -48.59 3 11 -1 170 559.636 5 ↓
Ref Reference (pH 7) 1.28 0.74 -46.33 3 11 -1 171 559.636 5 ↓
Lo Low (pH 4.5-6) -0.88 4.88 -17.23 3 11 0 164 560.644 5 ↓

Analogs

8952080
8952080
9007749
9007749
16546001
16546001

Draw Identity 99% 90% 80% 70%

Popular Name: ((2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate ((2R,3S,4S,5R)-5-(4-Amino-2-oxop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 4 0.56 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) -2.60 -10.73 -143.62 4 11 -2 183 321.182 4 ↓

Analogs

3978018
3978018
6091575
6091575
6524892
6524892
16969357
16969357
38518590
38518590

Draw Identity 99% 90% 80% 70%

Popular Name: Cytarabine Cytarabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 2000 0.47 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 300 0.54 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 20 0.63 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.58 Functional ≤ 10μM
Z80067-1-O CCRF-HSB-2 (T-cell Leukemia Cells) (cluster #1 Of 1), Other Other 150 0.56 Functional ≤ 10μM
Z80100-1-O COLO 320 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 40 0.61 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8000 0.42 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 530 0.52 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 66 0.59 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.52 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.60 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 100 0.58 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 620 0.51 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 10 0.66 Functional ≤ 10μM
Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 140 0.56 Functional ≤ 10μM
Z80429-1-O RPMI 6410 (cluster #1 Of 1), Other Other 60 0.59 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 7680 0.42 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1000 0.49 Functional ≤ 10μM
Z80500-1-O SNB-7 (cluster #1 Of 1), Other Other 1000 0.49 Functional ≤ 10μM
Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 2300 0.46 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.47 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 2700 0.46 Functional ≤ 10μM
Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 210 0.55 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 24 0.63 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5300 0.43 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 200 0.55 Functional ≤ 10μM
Z81077-1-O KATO III Cell Line (cluster #1 Of 1), Other Other 300 0.54 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 700 0.51 Functional ≤ 10μM
Z81166-1-O LLC Cell Line (cluster #1 Of 1), Other Other 5600 0.43 Functional ≤ 10μM
Z81192-1-O PC-8 (cluster #1 Of 1), Other Other 1100 0.49 Functional ≤ 10μM
Z81193-1-O PC-9 (cluster #1 Of 1), Other Other 6600 0.43 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 260 0.54 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 1000 0.49 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) -1.93 -7.17 -24.49 5 8 0 131 243.219 2 ↓

Analogs

22058336
22058336
6532
6532

Draw Identity 99% 90% 80% 70%

Popular Name: Gemcitabine Gemcitabine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100515-1-O HPAC (Pancreatic Adenocarcinoma) (cluster #1 Of 2), Other Other 73 0.56 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.64 Functional ≤ 10μM
Z100757-1-O SW1573 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 8300 0.40 Functional ≤ 10μM
Z103393-1-O SK-N-AS (cluster #1 Of 1), Other Other 1100 0.46 Functional ≤ 10μM
Z103407-1-O SW1990 (cluster #1 Of 2), Other Other 1200 0.46 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 160 0.53 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 30 0.59 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 36 0.58 Functional ≤ 10μM
Z80132-1-O EL4 (Thymoma Cells) (cluster #1 Of 2), Other Other 7 0.63 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 330 0.50 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 43 0.57 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 746 0.48 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.63 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 80 0.55 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 9 0.63 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 40 0.58 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 47 0.57 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 10 0.62 Functional ≤ 10μM
Z80478-1-O SK-LU-1 (cluster #1 Of 1), Other Other 55 0.56 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7110 0.40 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.45 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 91 0.55 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 130 0.54 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 90 0.55 Functional ≤ 10μM
Z80702-1-O BG-1 Cell Line (cluster #1 Of 1), Other Other 680 0.48 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 9 0.63 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 12 0.62 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 4 0.65 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.65 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 504 0.49 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 130 0.54 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.62 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 8 0.63 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 35 0.58 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 45 0.57 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 512 0.49 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8 0.63 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 245 0.51 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.62 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 22 0.60 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 9880 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) -1.60 -4.98 -22.45 4 7 0 111 263.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 2-(2-methyl-5-nitro-imidazol-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 3880 0.29 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5030 0.29 Binding ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 3400 0.29 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) 3.36 13.37 -13.46 0 7 0 90 351.362 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 2-(2-methyl-5-nitro-imidazol-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 3620 0.33 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 4770 0.32 Binding ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 3050 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) 3.06 11.73 -11.84 0 7 0 90 335.747 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 2-(2-methyl-5-nitro-imidazol-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7830 0.32 Binding ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 4410 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) 2.38 11.21 -11.65 0 7 0 90 301.302 7 ↓

Analogs

4245667
4245667
4245668
4245668
4245669
4245669
4245670
4245670
11592974
11592974

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Azacytidine 5-Azacytidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-2-O A427 (cluster #2 Of 4), Other Other 630 0.51 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 3800 0.45 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 409 0.53 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 6780 0.43 Functional ≤ 10μM
Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 5000 0.44 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) -2.34 -4.76 -53.63 6 9 1 145 245.215 2 ↓
Mid Mid (pH 6-8) -2.34 -5.25 -19.49 5 9 0 144 244.207 2 ↓

Parameters Provided:

target.name = Z80224-9-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 'Z80224-9-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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