UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propiolamide N-[(1S)-2-(cyclopentylamino)-2-k…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1900 0.27 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3200 0.26 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 300 0.30 Functional ≤ 10μM
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 4100 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1800 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 1900 0.27 Functional ≤ 10μM
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 4100 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3200 0.26 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1800 0.27 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 300 0.30 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) 3.12 1.55 -19.11 1 6 0 67 404.466 5 ↓

Analogs

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Popular Name: N-[(1R)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propiolamide N-[(1R)-2-(cyclopentylamino)-2-k…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1900 0.27 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3200 0.26 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 300 0.30 Functional ≤ 10μM
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 4100 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1800 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 1900 0.27 Functional ≤ 10μM
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 4100 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3200 0.26 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1800 0.27 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 300 0.30 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) 3.12 0.47 -18.55 1 6 0 67 404.466 5 ↓

Parameters Provided:

ring.id = 224437
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 = 224437 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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