UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-(2-aminoethyl)phenyl]-isoindolin-2-yl-methanone [3-(2-aminoethyl)phenyl]-isoindo…

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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) 0.85 6.47 -62.86 3 3 1 48 267.352 3 ↓

Analogs

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Popular Name: (3-amino-4-nitro-phenyl)-isoindolin-2-yl-methanone (3-amino-4-nitro-phenyl)-isoindo…

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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) 1.26 6.42 -10.68 2 6 0 92 283.287 2 ↓

Analogs

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Popular Name: (3-fluoro-4-nitro-phenyl)-isoindolin-2-yl-methanone (3-fluoro-4-nitro-phenyl)-isoind…

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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) 1.94 8.4 -9.46 0 5 0 66 286.262 2 ↓

Analogs

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Popular Name: [5-(2-aminoethoxy)isoindolin-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)methanone [5-(2-aminoethoxy)isoindolin-2-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 300 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 300 0.35 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) 2.15 2.75 -54.35 5 6 1 98 357.43 5 ↓
Hi High (pH 8-9.5) 2.15 2.31 -13.63 4 6 0 96 356.422 5 ↓

Analogs

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Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-[2-(2,2-dimethylpropylamino)ethoxy]isoindolin-2-yl]methanone (2,4-dihydroxy-5-isopropyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 30 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 30 0.34 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) 4.48 7.57 -50.17 4 6 1 87 427.565 8 ↓
Hi High (pH 8-9.5) 4.48 8.5 -87.35 3 6 0 89 426.557 8 ↓

Analogs

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Popular Name: [5-(3-aminopropoxy)isoindolin-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)methanone [5-(3-aminopropoxy)isoindolin-2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.36 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) 2.42 3.45 -56.42 5 6 1 98 371.457 6 ↓
Hi High (pH 8-9.5) 2.42 4.38 -94.43 4 6 0 100 370.449 6 ↓

Analogs

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Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-(2-dimethylaminoethyloxy)isoindolin-2-yl]methanone (2,4-dihydroxy-5-isopropyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 21 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 21 0.38 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) 3.37 6.75 -46.13 3 6 1 74 385.484 6 ↓
Hi High (pH 8-9.5) 3.37 4.2 -13.12 2 6 0 73 384.476 6 ↓

Analogs

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Popular Name: (2,4-dihydroxy-5-isopropyl-phenyl)-[5-(dimethylaminomethyl)isoindolin-2-yl]methanone (2,4-dihydroxy-5-isopropyl-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 80 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 80 0.38 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) 3.09 6.95 -47.25 3 5 1 65 355.458 4 ↓
Hi High (pH 8-9.5) 3.09 4.49 -11.31 2 5 0 64 354.45 4 ↓

Analogs

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Popular Name: isoindolin-2-yl-[2-(isopropylamino)phenyl]methanone isoindolin-2-yl-[2-(isopropylami…

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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) 3.04 8.37 -7.87 1 3 0 32 280.371 3 ↓

Analogs

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Popular Name: (2-amino-4-fluoro-phenyl)-isoindolin-2-yl-methanone (2-amino-4-fluoro-phenyl)-isoind…

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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) 1.47 5.96 -6.96 2 3 0 46 256.28 1 ↓

Analogs

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Popular Name: (4-amino-3,5-difluoro-phenyl)-isoindolin-2-yl-methanone (4-amino-3,5-difluoro-phenyl)-is…

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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) 1.56 5.71 -7.89 2 3 0 46 274.27 1 ↓

Analogs

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Popular Name: [3,5-difluoro-4-(methylamino)phenyl]-isoindolin-2-yl-methanone [3,5-difluoro-4-(methylamino)phe…

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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 6.52 -7.86 1 3 0 32 288.297 2 ↓

Analogs

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Popular Name: (3,5-difluoro-4-hydrazino-phenyl)-isoindolin-2-yl-methanone (3,5-difluoro-4-hydrazino-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) 1.32 5.5 -8.91 3 4 0 58 289.285 2 ↓

Analogs

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Popular Name: isoindolin-2-yl-(3,4,5-trifluorophenyl)methanone isoindolin-2-yl-(3,4,5-trifluoro…

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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) 2.24 7.84 -7.25 0 2 0 20 277.245 1 ↓

Analogs

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Popular Name: 5-(isoindoline-2-carbonyl)-2,3-dimethyl-benzenesulfonamide 5-(isoindoline-2-carbonyl)-2,3-d…

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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) 1.34 3.87 -18.46 2 5 0 80 330.409 2 ↓

Analogs

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Popular Name: (2-chloro-5-methylsulfonyl-phenyl)-isoindolin-2-yl-methanone (2-chloro-5-methylsulfonyl-pheny…

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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) 1.37 5.82 -14.61 0 4 0 54 335.812 2 ↓

Analogs

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Popular Name: [4-(difluoromethylsulfonyl)phenyl]-isoindolin-2-yl-methanone [4-(difluoromethylsulfonyl)pheny…

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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) 1.32 5.59 -13.93 0 4 0 54 337.347 3 ↓

Parameters Provided:

ring.id = 109016
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 = 109016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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