UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,5-dichloro-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide 2,5-dichloro-N-(5H-pyrido[4,3-b]…

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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) 4.40 6.42 -55.49 2 5 0 78 392.267 3 ↓
Hi High (pH 8-9.5) 4.40 5.96 -44.34 1 5 -1 77 391.259 3 ↓

Analogs

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Popular Name: 2,4,6-trimethyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide 2,4,6-trimethyl-N-(5H-pyrido[4,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 2330 0.30 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 7690 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7690 0.28 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2330 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) 4.32 7.7 -57.71 2 5 0 78 365.458 3 ↓
Hi High (pH 8-9.5) 4.32 7.23 -47.58 1 5 -1 77 364.45 3 ↓
Mid Mid (pH 6-8) 4.32 6.49 -12.45 2 5 0 75 365.458 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylpyrido[4,3-b]indol-8-yl)-2,4-dimethoxy-benzenesulfonamide N-(5-ethylpyrido[4,3-b]indol-8-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 170 0.33 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 6730 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3500 0.26 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 6000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3500 0.26 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6000 0.25 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 170 0.33 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6730 0.25 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) 3.60 6.97 -63.4 1 7 0 86 411.483 6 ↓
Hi High (pH 8-9.5) 3.60 6.28 -12.93 1 7 0 82 411.483 6 ↓
Hi High (pH 8-9.5) 3.60 6.5 -53.49 0 7 -1 85 410.475 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-(5-ethylpyrido[4,3-b]indol-8-yl)benzenesulfonamide 4-bromo-N-(5-ethylpyrido[4,3-b]i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 470 0.34 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 3790 0.29 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 1880 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1880 0.31 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 470 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3790 0.29 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) 4.37 8.53 -54.74 1 5 0 67 430.327 4 ↓
Hi High (pH 8-9.5) 4.37 8.07 -44.01 0 5 -1 66 429.319 4 ↓
Lo Low (pH 4.5-6) 4.37 8.52 -41.25 2 5 1 65 431.335 4 ↓

Analogs

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Popular Name: 4-methoxy-3-nitro-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide 4-methoxy-3-nitro-N-(5H-pyrido[4…

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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) 3.06 6.13 -58.08 2 9 0 133 398.4 5 ↓
Hi High (pH 8-9.5) 3.06 5.66 -46.41 1 9 -1 132 397.392 5 ↓
Lo Low (pH 4.5-6) 3.06 6.01 -48.61 3 9 1 131 399.408 5 ↓

Analogs

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Popular Name: 3-nitro-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide 3-nitro-N-(5H-pyrido[4,3-b]indol…

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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) 3.05 6.06 -56.99 2 8 0 124 368.374 4 ↓
Hi High (pH 8-9.5) 3.05 5.59 -45.6 1 8 -1 123 367.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylpyrido[4,3-b]indol-8-yl)-3,4-dimethoxy-benzenesulfonamide N-(5-ethylpyrido[4,3-b]indol-8-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 120 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 120 0.33 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) 3.20 7.12 -59.52 1 7 0 86 411.483 6 ↓
Hi High (pH 8-9.5) 3.20 6.65 -48.83 0 7 -1 85 410.475 6 ↓
Mid Mid (pH 6-8) 3.20 7.11 -44.55 2 7 1 84 412.491 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethylpyrido[4,3-b]indol-8-yl)-2,4,6-trimethoxy-benzenesulfonamide N-(5-ethylpyrido[4,3-b]indol-8-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 68 0.32 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 6340 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 68 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6340 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) 3.58 7.72 -68.56 1 8 0 95 441.509 7 ↓
Hi High (pH 8-9.5) 3.58 7.25 -59.41 0 8 -1 94 440.501 7 ↓
Mid Mid (pH 6-8) 3.58 7.2 -15.87 1 8 0 92 441.509 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-ethyl-N-(5-ethylpyrido[4,3-b]indol-8-yl)benzenesulfonamide 4-bromo-N-ethyl-N-(5-ethylpyrido…

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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 94 0.35 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 1350 0.29 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 7780 0.26 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 3580 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7780 0.26 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3580 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 94 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1350 0.29 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) 4.99 10.46 -41.93 1 5 1 56 459.389 5 ↓
Mid Mid (pH 6-8) 4.99 9.99 -11.9 0 5 0 55 458.381 5 ↓

Parameters Provided:

ring.id = 366689
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 = 366689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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