UCSF
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Analogs

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Popular Name: N-[(3-nitrophenyl)methoxymethyl]-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine N-[(3-nitrophenyl)methoxymethyl]…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 650 0.35 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 3070 0.31 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 3440 0.31 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 580 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2890 0.31 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5650 0.29 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 580 0.35 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3070 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) -1.15 7.02 -36.7 2 10 1 128 344.307 6 ↓

Analogs

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Popular Name: 1,4-dioxido-N-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,2,4-benzotriazine-1,4-diium-3-amine 1,4-dioxido-N-[[4-(trifluorometh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1240 0.32 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 9310 0.27 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 8420 0.27 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 390 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 4270 0.29 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1240 0.32 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 390 0.35 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7650 0.28 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) -0.19 7.31 -32.48 2 7 1 82 367.307 6 ↓

Parameters Provided:

ring.id = 471244
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 = 471244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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