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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [9-chloro-7,10-dimethoxy-2-[(1R)-1-methylpropyl]-4-oxo-benzo[h]chromen-5-yl]methyl [9-chloro-7,10-dimethoxy-2-[(1R)…

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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) 6.92 14.41 -14.92 0 6 0 75 480.944 8 ↓

Analogs

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Popular Name: [9-chloro-7,10-dimethoxy-2-[(1S)-1-methylpropyl]-4-oxo-benzo[h]chromen-5-yl]methyl [9-chloro-7,10-dimethoxy-2-[(1S)…

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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) 6.92 14.42 -14.89 0 6 0 75 480.944 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9-chloro-7,10-dimethoxy-2-methyl-4-oxo-benzo[h]chromen-5-yl)methyl (9-chloro-7,10-dimethoxy-2-methy…

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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) 5.52 12.52 -16.42 0 6 0 75 438.863 6 ↓

Analogs

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Popular Name: (9-chloro-7,10-dimethoxy-4-oxo-2-phenyl-benzo[h]chromen-5-yl)methyl (9-chloro-7,10-dimethoxy-4-oxo-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) 7.21 15.24 -15.45 0 6 0 75 500.934 7 ↓

Analogs

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Popular Name: 8-hydroxy-5,10-dimethoxy-2-propyl-benzo[h]chromen-4-one 8-hydroxy-5,10-dimethoxy-2-propy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 5900 0.32 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) 3.74 7.2 -14.6 1 5 0 69 314.337 4 ↓

Analogs

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Popular Name: 8-hydroxy-5,6,10-trimethoxy-2-methyl-benzo[h]chromen-4-one 8-hydroxy-5,6,10-trimethoxy-2-me…

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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) 2.65 5.63 -14.91 1 6 0 78 316.309 3 ↓

Analogs

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Popular Name: 4-oxobenzo[h]chromene-3-carbonitrile 4-oxobenzo[h]chromene-3-carbonit…

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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) 2.66 7.35 -13.9 0 3 0 54 221.215 0 ↓

Analogs

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Popular Name: 5,10-dihydroxy-8-methoxy-2-propyl-benzo[h]chromen-4-one 5,10-dihydroxy-8-methoxy-2-propy…

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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) 3.72 5.31 -13.08 2 5 0 80 300.31 3 ↓

Analogs

3646270
3646270

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Popular Name: 5,8-dihydroxy-6,10-dimethoxy-2-propyl-benzo[h]chromen-4-one 5,8-dihydroxy-6,10-dimethoxy-2-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) 3.45 5.13 -13.69 2 6 0 89 330.336 4 ↓

Analogs

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Popular Name: 2-(trifluoromethyl)benzo[h]chromen-4-one 2-(trifluoromethyl)benzo[h]chrom…

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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) 4.11 8.07 -6.62 0 2 0 30 264.202 1 ↓

Analogs

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Popular Name: 2-[4-(hydroxymethyl)-1-piperidyl]benzo[h]chromen-4-one 2-[4-(hydroxymethyl)-1-piperidyl…

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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) 3.34 5.32 -11.69 1 4 0 54 309.365 2 ↓

Analogs

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Popular Name: 2-[[(2S)-2-hydroxy-2-phenyl-ethyl]-methyl-amino]benzo[h]chromen-4-one 2-[[(2S)-2-hydroxy-2-phenyl-ethy…

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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) 4.02 8.95 -15.22 1 4 0 54 345.398 4 ↓

Analogs

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Popular Name: 2-[[(2R)-2-hydroxy-2-phenyl-ethyl]-methyl-amino]benzo[h]chromen-4-one 2-[[(2R)-2-hydroxy-2-phenyl-ethy…

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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) 4.02 9.42 -15.36 1 4 0 54 345.398 4 ↓

Analogs

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Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzo[h]chromen-4-one 2-[(2S)-2-(hydroxymethyl)pyrroli…

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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) 2.96 4.62 -10.65 1 4 0 54 295.338 2 ↓

Analogs

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Popular Name: 2-(cyclopentylamino)benzo[h]chromen-4-one 2-(cyclopentylamino)benzo[h]chro…

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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) 4.36 8.35 -11.35 1 3 0 42 279.339 2 ↓

Analogs

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Popular Name: 2-[[2-(trifluoromethyl)phenyl]methylamino]benzo[h]chromen-4-one 2-[[2-(trifluoromethyl)phenyl]me…

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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) 5.21 10.59 -13.62 1 3 0 42 369.342 4 ↓

Analogs

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Popular Name: 2-thiazolidin-3-ylbenzo[h]chromen-4-one 2-thiazolidin-3-ylbenzo[h]chrome…

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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) 3.58 7.2 -11.02 0 3 0 33 283.352 1 ↓

Analogs

13720
13720

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Popular Name: 2-(2-hydroxyethyl-methyl-amino)benzo[h]chromen-4-one 2-(2-hydroxyethyl-methyl-amino)b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 10000 0.35 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) 2.57 4.92 -13.68 1 4 0 54 269.3 3 ↓

Analogs

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Popular Name: 2-(dibutylamino)benzo[h]chromen-4-one 2-(dibutylamino)benzo[h]chromen-…

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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) 6.08 12.29 -11.98 0 3 0 33 323.436 7 ↓

Analogs

7991597
7991597
1242797
1242797

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Popular Name: 4-oxo-4H-benzo[h]chromene-3-carbaldehyde oxime 4-oxo-4H-benzo[h]chromene-3-carb…

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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) 3.32 4.95 -9.32 1 4 0 63 239.23 1 ↓
Ref Reference (pH 7) 3.32 4.8 -10.1 1 4 0 63 239.23 1 ↓

Parameters Provided:

ring.id = 14301
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 = 14301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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