UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Prop-2-yn-1-yl benzoate Prop-2-yn-1-yl benzoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 5400 0.61 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5400 0.61 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) 2.27 6.62 -7.15 0 2 0 26 160.172 3 ↓

Analogs

13130927
13130927

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Popular Name: (6R)-(+)-Goniothalamin; 2H-Pyran-2-one, 5,6-dihydro-6-(2-phenylethenyl)-, (S-(E))-; 2H-Pyran-2-one, 5,6-dihydro-6-styryl-, (5S)-(+)-; CCRIS 9005; Goniothalamin; Goniothalamine; LS-127438 (6R)-(+)-Goniothalamin; 2H-Pyran…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 3500 0.51 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 4500 0.50 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 3800 0.51 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 4000 0.50 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 9100 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1600 0.54 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 2400 0.52 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.52 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5400 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) 3.16 8.23 -10.22 0 2 0 26 200.237 2 ↓

Analogs

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Popular Name: 4-bromobenzaldehyde (4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone 4-bromobenzaldehyde (4-oxo-4,5-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 1720 0.50 Binding ≤ 10μM
ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2430 0.49 Binding ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 970 0.53 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) 2.49 4.74 -15.97 1 4 0 54 298.165 3 ↓
Ref Reference (pH 7) 1.96 5.69 -7.92 1 4 0 54 298.165 2 ↓

Analogs

16662214
16662214
17045393
17045393
33909094
33909094
6514354
6514354

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Popular Name: (2Z)-2-((E)-p-tolylmethylenehydrazono)thiazolidin-4-one (2Z)-2-((E)-p-tolylmethylenehydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 3260 0.48 Binding ≤ 10μM
ERBB2-3-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 5830 0.46 Binding ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 2050 0.50 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) 1.60 5.74 -8.31 1 4 0 54 233.296 2 ↓
Ref Reference (pH 7) 2.13 4.8 -15.69 1 4 0 54 233.296 3 ↓
Mid Mid (pH 6-8) 2.13 5.87 -31.72 2 4 1 55 234.304 3 ↓

Analogs

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Popular Name: ZN-2 ZN-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100519-2-O KETR3 (Renal Carcinoma Cells) (cluster #2 Of 2), Other Other 245 0.71 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 141 0.74 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) 1.24 1.39 -10.68 2 3 0 58 178.187 2 ↓

Analogs

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Popular Name: (E)-3-phenyl-1-(1H-pyrrol-2-yl)prop-2-en-1-one (E)-3-phenyl-1-(1H-pyrrol-2-yl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 9000 0.47 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) 2.97 7.15 -11.25 1 2 0 33 197.237 3 ↓

Analogs

1686158
1686158

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Popular Name: (6S)-6-styryl-5,6-dihydropyran-2-one (6S)-6-styryl-5,6-dihydropyran-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 3500 0.51 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 3800 0.51 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 9100 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 2400 0.52 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.52 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5400 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) 3.16 8.29 -11.32 0 2 0 26 200.237 2 ↓

Analogs

34606256
34606256

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Popular Name: Bis-1,5-(4-Hydroxyphenyl)-1,4-Pentadien-3-one Bis-1,5-(4-Hydroxyphenyl)-1,4-Pe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-3-E Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic Eukaryotes 1800 0.40 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.40 ADME/T ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 6900 0.36 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 9500 0.35 Functional ≤ 10μM
Z81170-5-O LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other Other 5800 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 3900 0.38 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) 3.23 4.99 -10.19 2 3 0 58 266.296 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 269 0.40 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 218 0.41 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 415 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 185 0.41 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 19 0.47 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 47 0.45 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 338 0.39 Functional ≤ 10μM
Z80461-1-O SCL-1 (cluster #1 Of 1), Other Other 383 0.39 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 31 0.46 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 320 0.40 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 213 0.41 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 47 0.45 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 192 0.41 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 470 0.39 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 428 0.39 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) 4.13 1.81 -10.68 1 5 0 65 316.353 7 ↓

Analogs

12353732
12353732

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Popular Name: Resveratrol Resveratrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 169 0.56 Binding ≤ 10μM
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 2210 0.47 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 950 0.50 Binding ≤ 10μM
CAH13-7-E Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic Eukaryotes 4090 0.44 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 9360 0.41 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 2770 0.46 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 9090 0.42 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4470 0.44 Binding ≤ 10μM
CAH5A-8-E Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic Eukaryotes 4750 0.44 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 4640 0.44 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8070 0.42 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4350 0.44 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 810 0.50 Binding ≤ 10μM
ESR1-5-E Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic Eukaryotes 785 0.50 Binding ≤ 10μM
NQO2-4-E Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 830 0.50 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 3490 0.45 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2840 0.46 Functional ≤ 10μM
Z102306-4-O Aorta (cluster #4 Of 6), Other Other 6918 0.42 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 5000 0.44 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 0 0.00 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 4000 0.44 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 0 0.00 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) 2.99 0.79 -8.46 3 3 0 61 228.247 2 ↓

Analogs

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Popular Name: Cyanotriphenylethylene Cyanotriphenylethylene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 28 0.48 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) 4.88 4.04 -6.42 0 1 0 23 281.358 3 ↓

Parameters Provided:

target.name = Z80224-12-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 'Z80224-12-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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