UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-(4-pyrrolidin-1-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-(4-pyrrolidin-1-ylphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8700 0.34 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 200 0.45 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1530 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1530 0.39 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8700 0.34 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 200 0.45 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) 3.54 6.43 -7.11 1 3 0 36 300.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-(4-pyrrolidin-1-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-(4-pyrrolidin-1-ylphenyl)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8700 0.34 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 200 0.45 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1530 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1530 0.39 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 8700 0.34 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 200 0.45 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) 3.54 6.43 -7.1 1 3 0 36 300.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[2-(hydroxymethyl)-4-pyrrolidin-1-yl-phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[2-(hydroxymethyl)-4-pyrr…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 56 0.44 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 32 0.46 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 42 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 42 0.45 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 56 0.44 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 32 0.46 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) 2.81 4.33 -8.11 2 4 0 57 330.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[2-(hydroxymethyl)-4-pyrrolidin-1-yl-phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[2-(hydroxymethyl)-4-pyrr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 56 0.44 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 32 0.46 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 42 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 42 0.45 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 56 0.44 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 32 0.46 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) 2.81 4.32 -8.13 2 4 0 57 330.453 3 ↓

Parameters Provided:

ring.id = 40619
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 = 40619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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