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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-furylmethyl)-2-(trifluoromethyl)quinazolin-4-amine N-(2-furylmethyl)-2-(trifluorome…

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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) 3.18 1.24 -9.64 1 4 0 51 293.248 4 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-6,7-dimethoxy-4-quinazolinamine N-(2-furylmethyl)-6,7-dimethoxy-…

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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) 1.80 5.91 -9.74 1 6 0 69 285.303 5 ↓
Lo Low (pH 4.5-6) 1.80 6.37 -33.6 2 6 1 71 286.311 5 ↓

Analogs

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Popular Name: N2-(2-diethylaminoethyl)-N4-(2-furylmethyl)quinazoline-2,4-diamine N2-(2-diethylaminoethyl)-N4-(2-f…

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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) 3.56 10.99 -87.52 4 6 2 69 341.459 9 ↓
Hi High (pH 8-9.5) 3.56 10.65 -37.53 3 6 1 67 340.451 9 ↓

Analogs

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Popular Name: 6-fluoro-N4-(2-furylmethyl)-N2-pentyl-quinazoline-2,4-diamine 6-fluoro-N4-(2-furylmethyl)-N2-p…

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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 7240 0.30 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4030 0.31 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 4100 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 7240 0.30 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4100 0.31 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 4030 0.31 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 10.74 -27.87 3 5 1 64 329.399 8 ↓
Hi High (pH 8-9.5) 3.88 10.38 -6.94 2 5 0 63 328.391 8 ↓

Analogs

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Popular Name: N2-(2-diethylaminoethyl)-6-fluoro-N4-(2-furylmethyl)quinazoline-2,4-diamine N2-(2-diethylaminoethyl)-6-fluor…

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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) 2.72 11.06 -93.07 4 6 2 69 359.449 9 ↓
Hi High (pH 8-9.5) 2.72 8.57 -7.09 2 6 0 66 357.433 9 ↓
Mid Mid (pH 6-8) 2.72 10.71 -38.59 3 6 1 67 358.441 9 ↓

Parameters Provided:

ring.id = 65969
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 = 65969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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