UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-(4-Chlorophenylthio)adenine 8-(4-Chlorophenylthio)adenine

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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) 3.37 5.9 -7.4 3 5 0 80 277.74 2 ↓
Hi High (pH 8-9.5) 3.37 5.41 -38.67 2 5 -1 79 276.732 2 ↓

Analogs

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Popular Name: 9-butyl-8-(2,5-dimethoxyphenyl)sulfanyl-purin-6-amine 9-butyl-8-(2,5-dimethoxyphenyl)s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 3500 0.31 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) 4.23 8 -11.05 2 7 0 88 359.455 7 ↓
Lo Low (pH 4.5-6) 4.23 8.25 -33.5 3 7 1 89 360.463 7 ↓
Lo Low (pH 4.5-6) 4.23 3.89 -27.68 3 7 1 89 360.463 7 ↓

Analogs

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Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-(4-methylpent-3-enyl)purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 370 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 370 0.35 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 370 0.35 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) 5.77 10.71 -8.77 2 6 0 79 481.363 6 ↓
Lo Low (pH 4.5-6) 5.77 10.96 -32.92 3 6 1 80 482.371 6 ↓
Lo Low (pH 4.5-6) 5.77 6.61 -27.33 3 6 1 80 482.371 6 ↓

Analogs

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Popular Name: 2-fluoro-8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-pent-4-ynyl-purin-6-amine 2-fluoro-8-(2-iodo-5-methoxy-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 360 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 360 0.35 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 360 0.35 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) 5.01 9.5 -10.18 2 6 0 79 483.31 6 ↓

Analogs

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Popular Name: 9-[3-(1-ethylpropylamino)propyl]-8-(2-iodo-5-methoxy-phenyl)sulfanyl-purin-6-amine 9-[3-(1-ethylpropylamino)propyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 210 0.32 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.32 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.32 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.32 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) 5.62 10.87 -45.15 4 7 1 95 527.456 10 ↓
Lo Low (pH 4.5-6) 5.62 11.12 -97.84 5 7 2 97 528.464 10 ↓
Lo Low (pH 4.5-6) 5.62 6.76 -85.32 5 7 2 97 528.464 10 ↓

Analogs

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Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-[3-(sec-butylamino)propyl]purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.33 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.33 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) 5.09 10.25 -44.36 4 7 1 95 513.429 9 ↓
Lo Low (pH 4.5-6) 5.09 10.5 -96.34 5 7 2 97 514.437 9 ↓
Lo Low (pH 4.5-6) 5.09 6.14 -83.88 5 7 2 97 514.437 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-[3-(sec-butylamino)propyl]purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.33 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 210 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.33 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) 5.09 10.25 -44.38 4 7 1 95 513.429 9 ↓
Lo Low (pH 4.5-6) 5.09 10.5 -96.33 5 7 2 97 514.437 9 ↓
Lo Low (pH 4.5-6) 5.09 6.14 -83.9 5 7 2 97 514.437 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-[3-(isopropylamino)propyl]purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 180 0.35 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 600 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 180 0.35 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 180 0.35 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 600 0.32 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) 4.55 9.42 -44.68 4 7 1 95 499.402 8 ↓
Lo Low (pH 4.5-6) 4.55 9.67 -96.22 5 7 2 97 500.41 8 ↓
Lo Low (pH 4.5-6) 4.55 5.32 -83.79 5 7 2 97 500.41 8 ↓

Analogs

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Popular Name: 9-[3-(tert-butylamino)propyl]-8-(2-iodo-5-methoxy-phenyl)sulfanyl-purin-6-amine 9-[3-(tert-butylamino)propyl]-8-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 140 0.34 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.39 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 14 0.39 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 140 0.34 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 14 0.39 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 140 0.34 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.33 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) 5.06 9.78 -43.5 4 7 1 95 513.429 8 ↓
Lo Low (pH 4.5-6) 5.06 10.03 -95.4 5 7 2 97 514.437 8 ↓
Lo Low (pH 4.5-6) 5.06 5.67 -83.02 5 7 2 97 514.437 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-iodo-5-methoxy-phenyl)sulfanyl-9-[2-(isobutylamino)ethyl]purin-6-amine 8-(2-iodo-5-methoxy-phenyl)sulfa…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.36 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 200 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 100 0.36 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 100 0.36 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 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) 4.38 9.56 -46.42 4 7 1 95 499.402 8 ↓
Lo Low (pH 4.5-6) 4.38 9.81 -105.29 5 7 2 97 500.41 8 ↓
Lo Low (pH 4.5-6) 4.38 5.46 -90.52 5 7 2 97 500.41 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[2-(2,2-dimethylpropylamino)ethyl]-8-(2-iodo-5-methoxy-phenyl)sulfanyl-purin-6-amine 9-[2-(2,2-dimethylpropylamino)et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.35 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 500 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 90 0.35 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 90 0.35 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 90 0.35 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 90 0.35 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 500 0.32 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) 4.96 10.21 -45.82 4 7 1 95 513.429 8 ↓
Lo Low (pH 4.5-6) 4.96 10.46 -105.42 5 7 2 97 514.437 8 ↓
Lo Low (pH 4.5-6) 4.96 6.11 -90.66 5 7 2 97 514.437 8 ↓

Parameters Provided:

ring.id = 221549
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 221549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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