UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1,3-dioxolan-2-yl)ethyl-fluoro-BLAH 2-(1,3-dioxolan-2-yl)ethyl-fluor…

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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) 2.87 8.26 -12.2 0 5 0 49 337.354 3 ↓

Analogs

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Popular Name: 2-(1,3-dioxan-2-yl)ethylBLAH 2-(1,3-dioxan-2-yl)ethylBLAH

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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) 3.97 9.12 -15.14 0 5 0 49 333.391 3 ↓

Analogs

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Popular Name: chloro-(2-phenylsulfonylethyl)BLAH chloro-(2-phenylsulfonylethyl)BLAH

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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) 4.78 9.85 -17.22 0 5 0 65 421.909 4 ↓

Analogs

6393569
6393569

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Popular Name: 1-(chloroBLAHyl)propan-2-one 1-(chloroBLAHyl)propan-2-one

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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) 3.83 -0.2 -16.89 0 4 0 47 309.756 2 ↓

Analogs

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Popular Name: 6-(2-morpholinoethyl)indolo[2,3-b]quinoxaline 6-(2-morpholinoethyl)indolo[2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50651-1-O Vesicular Stomatitis Virus (cluster #1 Of 2), Other Other 4467 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50651 Z50651 Vesicular Stomatitis Virus 1621.8101 0.32 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) 3.50 7.05 -12.43 0 5 0 43 332.407 3 ↓

Analogs

39379175
39379175
39379177
39379177

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Popular Name: 6-(piperidinomethyl)-6H-indolo[2,3-b]quinoxaline 6-(piperidinomethyl)-6H-indolo[2…

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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) 4.55 9.02 -11.18 0 4 0 34 316.408 2 ↓

Analogs

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Popular Name: N-cyclohexyl-2-indolo[2,3-b]quinoxalin-6-yl-N-methyl-acetamide N-cyclohexyl-2-indolo[2,3-b]quin…

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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) 4.88 11.64 -20.32 0 5 0 51 372.472 3 ↓

Analogs

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Popular Name: 2-indolo[2,3-b]quinoxalin-6-yl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-indolo[2,3-b]quinoxalin-6-yl-N…

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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) 2.86 8.34 -31.05 1 7 0 86 374.429 3 ↓
Mid Mid (pH 6-8) 3.05 7.28 -58.05 0 7 -1 92 373.421 3 ↓

Analogs

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Popular Name: N-carbamoyl-2-indolo[2,3-b]quinoxalin-6-yl-acetamide N-carbamoyl-2-indolo[2,3-b]quino…

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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) 2.01 -4.4 -30.27 3 7 0 103 319.324 2 ↓

Analogs

40165897
40165897
40165904
40165904
40165905
40165905

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Popular Name: 2-indolo[2,3-b]quinoxalin-6-yl-N-(3-methoxypropyl)acetamide 2-indolo[2,3-b]quinoxalin-6-yl-N…

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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) 2.99 -2.99 -20.05 1 6 0 69 348.406 6 ↓

Analogs

11991151
11991151

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Popular Name: 2-indolo[2,3-b]quinoxalin-6-yl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-indolo[2,3-b]quinoxalin-6-yl-N…

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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) 3.11 -3.88 -20.47 1 6 0 69 360.417 4 ↓

Analogs

11991150
11991150

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Popular Name: 2-indolo[2,3-b]quinoxalin-6-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide 2-indolo[2,3-b]quinoxalin-6-yl-N…

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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) 3.11 -3.79 -20.09 1 6 0 69 360.417 4 ↓

Analogs

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Popular Name: 6-isoamyl-9-methoxy-indolo[2,3-b]quinoxaline 6-isoamyl-9-methoxy-indolo[2,3-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) 5.31 9.88 -12.65 0 4 0 40 319.408 4 ↓

Analogs

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Popular Name: 1-(2,3,9-trimethylindolo[2,3-b]quinoxalin-6-yl)ethanone 1-(2,3,9-trimethylindolo[2,3-b]q…

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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) 5.11 9.76 -10.35 0 4 0 48 303.365 0 ↓

Analogs

13728138
13728138

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Popular Name: N,N,2,3-tetramethylindolo[3,2-b]quinoxaline-6-sulfonamide N,N,2,3-tetramethylindolo[3,2-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) 3.81 6.9 -15.89 0 6 0 68 354.435 2 ↓

Analogs

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Popular Name: 9-chloro-N,N-dimethyl-6H-indolo[2,3-b]quinoxaline-6-sulfonamide 9-chloro-N,N-dimethyl-6H-indolo[…

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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) 3.66 6.21 -13.57 0 6 0 68 360.826 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.46 10.08 -15.92 0 5 0 57 337.354 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.32 9.3 -17.71 0 6 0 66 349.39 4 ↓

Parameters Provided:

ring.id = 7004
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 = 7004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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