UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]-N-(2-furfuryl)propiolamide N-[(1S)-2-(cyclopentylamino)-2-k…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.57 2.4 -18.04 1 5 0 62 350.418 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclopentylamino)-2-keto-1-phenyl-ethyl]-N-(2-furfuryl)propiolamide N-[(1R)-2-(cyclopentylamino)-2-k…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.57 2.47 -14.23 1 5 0 62 350.418 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-keto-ethyl]-N-(2-furfuryl)propiolamide N-[(1S)-2-(cyclopentylamino)-1-(…

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 2900 0.29 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1200 0.31 Functional ≤ 10μM
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 4300 0.28 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 2900 0.29 Functional ≤ 10μM
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 4300 0.28 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1700 0.30 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 1200 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) 2.68 2.22 -16.64 1 5 0 62 368.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-keto-ethyl]-N-(2-furfuryl)propiolamide N-[(1R)-2-(cyclopentylamino)-1-(…

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 2900 0.29 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1200 0.31 Functional ≤ 10μM
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 4300 0.28 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 2900 0.29 Functional ≤ 10μM
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 4300 0.28 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1700 0.30 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 1200 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) 2.68 2.69 -14.98 1 5 0 62 368.408 6 ↓

Parameters Provided:

ring.id = 224439
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 = 224439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224439&filter.purchasability=annotated

Embed Link to Results