UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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 1300 0.23 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 1600 0.23 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1700 0.22 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 1500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1200 0.23 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1000 0.23 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1000 0.23 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1400 0.23 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) 4.47 13.26 -18.47 1 7 0 98 502.592 7 ↓
Hi High (pH 8-9.5) 4.93 11.94 -53.41 0 7 -1 101 501.584 7 ↓

Analogs

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Popular Name: 7-(benzenesulfonyl)-1,4,5,9-tetrahydropyrrolo[3,2-h]quinolin-8-one 7-(benzenesulfonyl)-1,4,5,9-tetr…

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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) 1.92 4.95 -18.21 2 5 0 83 326.377 2 ↓
Hi High (pH 8-9.5) 2.37 3.09 -55.19 1 5 -1 86 325.369 2 ↓

Analogs

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Popular Name: 1-(benzenesulfonyl)-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-7-carbonitrile 1-(benzenesulfonyl)-8-oxo-5,9-di…

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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 7.35 -23.36 1 6 0 96 351.387 2 ↓
Mid Mid (pH 6-8) 2.26 6.16 -58.76 0 6 -1 99 350.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(benzenesulfonyl)-1-benzyl-5,9-dihydro-4H-pyrrolo[3,2-h]quinolin-8-one 7-(benzenesulfonyl)-1-benzyl-5,9…

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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 4800 0.25 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2600 0.26 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4000 0.25 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 1300 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1100 0.28 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3300 0.26 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 2200 0.26 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1700 0.27 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) 3.58 11.15 -19.38 1 5 0 72 416.502 4 ↓
Hi High (pH 8-9.5) 4.04 9.73 -58.47 0 5 -1 75 415.494 4 ↓

Parameters Provided:

ring.id = 38743
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 = 38743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38743&filter.purchasability=annotated

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