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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methoxyanilino)-3-(1-piperidyl)naphthalene-1,4-dione 2-(3-methoxyanilino)-3-(1-piperi…

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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) 3.39 7.23 -9.51 0 5 0 59 362.429 3 ↓
Lo Low (pH 4.5-6) 3.39 9.44 -25.68 1 5 0 60 363.437 3 ↓

Analogs

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Popular Name: 2-chloro-3-(4-hydroxyanilino)-1,4-dihydronaphthalene-1,4-dione 2-chloro-3-(4-hydroxyanilino)-1,…

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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) 2.54 4.92 -9.07 1 4 0 67 299.713 1 ↓

Analogs

11536072
11536072

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Popular Name: (2R,3E)-2-chloro-3-ethylimino-tetralin-1,4-dione (2R,3E)-2-chloro-3-ethylimino-te…

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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) 1.70 -1.12 -5.79 0 3 0 47 235.67 1 ↓
Mid Mid (pH 6-8) 1.70 4.49 -7.34 0 3 0 47 235.67 1 ↓

Analogs

11536071
11536071

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Popular Name: (2S,3E)-2-chloro-3-ethylimino-tetralin-1,4-dione (2S,3E)-2-chloro-3-ethylimino-te…

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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) 1.70 -1.13 -5.91 0 3 0 47 235.67 1 ↓

Analogs

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Popular Name: [(2R)-2-[[(3S)-3-chloro-1,4-dioxo-tetralin-2-ylidene]amino]butyl] [(2R)-2-[[(3S)-3-chloro-1,4-diox…

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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) 2.26 7.23 -9.33 0 5 0 73 321.76 5 ↓

Analogs

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Popular Name: (2S)-2-[[(3S)-3-chloro-1,4-dioxo-tetralin-2-ylidene]amino]-3-phenyl-propanoic (2S)-2-[[(3S)-3-chloro-1,4-dioxo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 3500 0.31 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 3800 0.30 Binding ≤ 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) 0.91 9.24 -53.07 0 5 -1 87 354.769 4 ↓

Analogs

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Popular Name: N-[(2S,3Z)-1,4-dioxo-3-[(1S)-1-phenylethyl]imino-tetralin-2-yl]thiophene-2-carboxamide N-[(2S,3Z)-1,4-dioxo-3-[(1S)-1-p…

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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) 3.40 8.46 -12.8 1 5 0 76 402.475 4 ↓
Hi High (pH 8-9.5) 3.46 6.07 -59 0 5 -1 82 401.467 4 ↓
Hi High (pH 8-9.5) 3.46 5.99 -56.23 0 5 -1 82 401.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3Z)-1,4-dioxo-3-[(1R)-1-phenylethyl]imino-tetralin-2-yl]thiophene-2-carboxamide N-[(2S,3Z)-1,4-dioxo-3-[(1R)-1-p…

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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) 3.40 8.45 -13.05 1 5 0 76 402.475 4 ↓
Hi High (pH 8-9.5) 3.46 6.06 -59.07 0 5 -1 82 401.467 4 ↓
Hi High (pH 8-9.5) 3.46 5.99 -55.42 0 5 -1 82 401.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(5-nitro-2-pyridyl)ethylamino]naphthalene-1,4-dione 2-[2-(5-nitro-2-pyridyl)ethylami…

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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) 1.77 6.7 -11.93 0 7 0 105 323.308 4 ↓
Hi High (pH 8-9.5) 2.85 6.49 -42.88 0 7 -1 111 322.3 4 ↓
Lo Low (pH 4.5-6) 1.77 5.97 -41.17 1 7 1 106 324.316 4 ↓

Analogs

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Popular Name: 2-[2-(4-nitro-2-pyridyl)ethylamino]naphthalene-1,4-dione 2-[2-(4-nitro-2-pyridyl)ethylami…

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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) 1.93 6.73 -11.82 0 7 0 105 323.308 4 ↓
Hi High (pH 8-9.5) 3.02 6.52 -43.04 0 7 -1 111 322.3 4 ↓
Lo Low (pH 4.5-6) 1.93 6 -43.62 1 7 1 106 324.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-2-methoxy-N-(4-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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 6.8 -15.27 1 8 0 111 498.944 6 ↓
Hi High (pH 8-9.5) 3.83 6.84 -54.66 0 8 -1 113 497.936 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(5-methylisoxazol-3-yl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 2.62 6.55 -55.32 0 8 -1 121 442.86 4 ↓
Lo Low (pH 4.5-6) 2.62 6.55 -17.23 1 8 0 119 443.868 4 ↓

Analogs

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Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 2.22 6.03 -51.62 0 8 -1 121 459.916 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-2-methoxy-N-(o-tolyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 4.17 8.34 -14.42 1 7 0 102 482.945 5 ↓
Hi High (pH 8-9.5) 4.17 8.31 -54.82 0 7 -1 104 481.937 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(3-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 3.82 7.07 -14.33 1 7 0 102 468.918 5 ↓
Mid Mid (pH 6-8) 3.82 7.07 -50.43 0 7 -1 104 467.91 5 ↓

Analogs

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Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 2.85 8.65 -57.75 0 8 -1 121 467.914 4 ↓
Lo Low (pH 4.5-6) 2.85 8.94 -16.24 1 8 0 118 468.922 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(2-methoxyphenyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 3.80 7.07 -14.29 1 7 0 102 468.918 5 ↓
Hi High (pH 8-9.5) 3.80 7.11 -53.13 0 7 -1 104 467.91 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]-N-(m-tolyl)benzenesulfonamide 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 4.21 8.45 -12.78 1 6 0 93 452.919 4 ↓
Mid Mid (pH 6-8) 4.21 8.45 -50.48 0 6 -1 95 451.911 4 ↓

Analogs

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Popular Name: 2-(2-methylanilino)naphthalene-1,4-dione 2-(2-methylanilino)naphthalene-1…

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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) 3.10 8.13 -9.31 0 3 0 47 263.296 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]anilino]-3-pyrrolidin-1-yl-naphthalene-1,4-dione 2-[4-[(Z)-N-hydroxy-C-methyl-car…

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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) 2.82 5.59 -11.18 1 6 0 82 375.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-chloro-1,4-dioxo-2-naphthyl)amino]benzoic 3-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 2.91 8.37 -55.83 0 5 -1 87 326.715 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chloro-1,4-dioxo-2-naphthyl)amino]benzoic 4-[(3-chloro-1,4-dioxo-2-naphthy…

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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) 2.93 8.33 -51.07 0 5 -1 87 326.715 2 ↓

Parameters Provided:

ring.id = 10982
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 = 10982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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