UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-6-fluoro-N4-(2-furylmethyl)quinazoline-2,4-diamin N2-[4-[4-(2,3-dimethylphenyl)pip…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 3320 0.21 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1830 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3130 0.21 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 820 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 3320 0.21 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 820 0.23 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1830 0.22 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3130 0.21 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) 4.90 17.09 -90.98 4 7 2 72 504.654 10 ↓
Hi High (pH 8-9.5) 4.90 14.5 -8.72 2 7 0 69 502.638 10 ↓
Mid Mid (pH 6-8) 4.90 16.72 -45.55 3 7 1 71 503.646 10 ↓

Analogs

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Popular Name: N2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-N4-(2-furylmethyl)quinazoline-2,4-diamin N2-[4-[4-(2,3-dichlorophenyl)pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 670 0.23 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 390 0.24 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 520 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 670 0.23 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 520 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 390 0.24 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) 5.36 16.78 -89.24 4 7 2 72 545.49 10 ↓
Hi High (pH 8-9.5) 5.36 14.2 -9.68 2 7 0 69 543.474 10 ↓
Mid Mid (pH 6-8) 5.36 14.57 -31.55 3 7 1 71 544.482 10 ↓

Parameters Provided:

ring.id = 469102
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 = 469102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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