UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRN 2564526; Dibenz(a,h)anthracene-5,6-dione; Dibenz(a,h)anthracene-5,6-quinone; LS-60327; o-Dibenz(a,h)anthracenequinone BRN 2564526; Dibenz(a,h)anthrace…

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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) 5.10 11.99 -13.42 0 2 0 34 308.336 0 ↓

Analogs

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Popular Name: 5-[3-(3,5-dichloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[3-(3,5-dichloro-1-hydroxy-4-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) 2.30 6.77 -62.83 1 10 -1 150 384.111 2 ↓
Lo Low (pH 4.5-6) 2.30 5.79 -18.69 2 10 0 147 385.119 2 ↓

Analogs

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Popular Name: 5-[(3Z)-3-(2-chloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3Z)-3-(2-chloro-1-hydroxy-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) 1.89 5.47 -78.03 1 10 -1 150 349.666 2 ↓
Lo Low (pH 4.5-6) 1.89 4.67 -101.39 2 10 0 147 350.674 2 ↓

Analogs

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Popular Name: 5-[(3E)-3-(1-hydroxy-2-morpholino-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3E)-3-(1-hydroxy-2-morpholin…

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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) 1.16 5.03 -119.08 2 12 0 159 401.335 3 ↓
Mid Mid (pH 6-8) 1.16 6.01 -81.51 1 12 -1 162 400.327 3 ↓

Analogs

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Popular Name: 2-methyl-4,8-bis(1-piperidyl)quinoline-5,6-dione 2-methyl-4,8-bis(1-piperidyl)qui…

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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) 3.08 11.29 -8.49 0 5 0 54 339.439 2 ↓
Mid Mid (pH 6-8) -0.50 9.57 -23.18 1 5 1 56 340.447 1 ↓

Analogs

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Popular Name: DNC006427 DNC006427

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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 7830 0.34 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3230 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 7830 0.34 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 3230 0.37 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) 4.36 11.28 -9.14 0 2 0 34 276.335 2 ↓

Analogs

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Popular Name: 2-isopropyl-8,8-dimethyl-1-phenylsulfanyl-6,7-dihydro-5H-phenanthrene-3,4-dione 2-isopropyl-8,8-dimethyl-1-pheny…

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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 3970 0.27 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 5070 0.26 Binding ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5750 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 3970 0.27 Binding ≤ 10μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 5070 0.26 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5750 0.26 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) 6.41 14.92 -6.92 0 2 0 34 390.548 3 ↓

Analogs

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Popular Name: 2,3-dimethoxybenzo[g]benzofuran-4,5-dione 2,3-dimethoxybenzo[g]benzofuran-…

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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) 2.06 5.79 -12.62 0 5 0 66 258.229 2 ↓

Analogs

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Popular Name: 9-hydroxy-2,3-dimethoxy-benzo[g]benzofuran-4,5-dione 9-hydroxy-2,3-dimethoxy-benzo[g]…

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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 3.37 -13.49 1 6 0 86 274.228 2 ↓

Analogs

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Popular Name: 2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone 2-Polyprenyl-3-methyl-5-hydroxy-…

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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) 4.25 10.14 -44.3 0 4 -1 66 303.378 6 ↓

Analogs

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Popular Name: 5,6-Indolequinone-2-carboxylic acid; C17938 5,6-Indolequinone-2-carboxylic a…

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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) 0.49 4.37 -37.54 1 5 -1 90 190.134 1 ↓
Hi High (pH 8-9.5) 0.49 3.96 -96.04 0 5 -2 88 189.126 1 ↓
Lo Low (pH 4.5-6) 0.27 2.27 -44.16 1 5 -1 90 190.134 1 ↓

Analogs

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Popular Name: 3,8'-biflaviolin 3,8'-biflaviolin

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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) 1.14 -0.88 -216.96 3 10 -3 198 407.266 1 ↓
Hi High (pH 8-9.5) 1.14 0.89 -434.32 1 10 -5 204 405.25 1 ↓
Mid Mid (pH 6-8) 1.14 -1.67 -120.86 4 10 -2 195 408.274 1 ↓

Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5R)-9-methylsulfanyl-5-phenyl-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) 1.81 7.13 -9.25 1 3 0 46 299.395 2 ↓
Lo Low (pH 4.5-6) 1.81 8.47 -66.6 2 3 1 51 300.403 2 ↓

Analogs

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Popular Name: (5S)-5-(o-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5S)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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) 1.85 5.98 -9 1 3 0 46 267.328 1 ↓
Mid Mid (pH 6-8) 1.85 7.3 -64.66 2 3 1 51 268.336 1 ↓

Analogs

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Popular Name: (5R)-5-(o-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5R)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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) 1.85 5.93 -9.86 1 3 0 46 267.328 1 ↓
Mid Mid (pH 6-8) 1.85 7.3 -64.23 2 3 1 51 268.336 1 ↓

Analogs

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Popular Name: (5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5S)-5-phenyl-2,3,4,5-tetrahydro…

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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) 1.45 5.4 -9.58 1 3 0 46 253.301 1 ↓
Mid Mid (pH 6-8) 1.45 6.78 -64.5 2 3 1 51 254.309 1 ↓
Mid Mid (pH 6-8) 1.45 6.77 -63.84 2 3 1 51 254.309 1 ↓

Analogs

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Popular Name: (5S)-3-(2-hydroxyethyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione (5S)-3-(2-hydroxyethyl)-5-phenyl…

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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) 1.42 5.37 -9.99 1 4 0 58 297.354 3 ↓
Mid Mid (pH 6-8) 1.42 6.43 -54.28 2 4 1 59 298.362 3 ↓
Mid Mid (pH 6-8) 1.42 7.28 -53.31 2 4 1 59 298.362 3 ↓

Analogs

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Popular Name: (E)-2-cyano-N,N-diethyl-3-(5-nitro-3,4-dioxo-cyclohexa-1,5-dien-1-yl)prop-2-enamide (E)-2-cyano-N,N-diethyl-3-(5-nit…

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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) 0.92 7.81 -18.15 0 8 0 124 303.274 5 ↓

Parameters Provided:

ring.id = 12047
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 = 12047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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