UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: SOLVENT BLUE 23 SOLVENT BLUE 23

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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) 9.37 18.89 -12.02 2 3 0 36 515.66 7 ↓

Analogs

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Popular Name: 5-amino-2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenol 5-amino-2-[3-(p-tolyl)-1,2,4-oxa…

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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 3.46 -11.34 3 5 0 85 267.288 2 ↓
Mid Mid (pH 6-8) 2.50 4.03 -26.44 3 5 0 85 267.288 1 ↓
Mid Mid (pH 6-8) 2.50 4.07 -50.36 2 5 -1 83 266.28 1 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-2-(4-methyl-3-nitro-phenyl)-1,3-oxazin-6-one 4-(4-dimethylaminophenyl)-2-(4-m…

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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) 0.67 8.72 -37.38 1 7 1 95 352.37 2 ↓
Hi High (pH 8-9.5) 0.67 10.1 -15.42 0 7 0 98 351.362 2 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one 4-(4-dimethylaminophenyl)-2-(3-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) 0.26 8.07 -38.47 1 7 1 95 338.343 2 ↓
Hi High (pH 8-9.5) 0.26 9.46 -15.57 0 7 0 98 337.335 2 ↓

Analogs

35857159
35857159

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Popular Name: 2-(4-aminophenyl)-8-methyl-chromen-4-one 2-(4-aminophenyl)-8-methyl-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) 2.82 5.15 -19.21 2 3 0 57 251.285 0 ↓
Hi High (pH 8-9.5) 2.82 6.86 -11.39 2 3 0 62 251.285 0 ↓
Hi High (pH 8-9.5) 2.82 5.91 -37.83 1 3 -1 60 250.277 0 ↓

Analogs

39119532
39119532
39119544
39119544

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Popular Name: 2-(4-aminophenyl)-6-fluoro-chromen-4-one 2-(4-aminophenyl)-6-fluoro-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) 1.59 4.46 -26.88 3 3 1 59 256.256 0 ↓
Hi High (pH 8-9.5) 1.59 6.24 -10.9 2 3 0 62 255.248 0 ↓

Analogs

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Popular Name: 2-(4-aminophenyl)-6-chloro-8-methyl-chromen-4-one 2-(4-aminophenyl)-6-chloro-8-met…

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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 5.59 -25.89 3 3 1 59 286.738 0 ↓
Hi High (pH 8-9.5) 3.45 7.36 -9.98 2 3 0 62 285.73 0 ↓

Analogs

35857159
35857159

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Popular Name: 2-(4-aminophenyl)-7-methoxy-chromen-4-one 2-(4-aminophenyl)-7-methoxy-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) 2.45 3.7 -25.94 3 4 1 68 268.292 1 ↓
Hi High (pH 8-9.5) 2.45 5.48 -10.33 2 4 0 71 267.284 1 ↓

Analogs

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Popular Name: 2-(4-aminophenyl)-6-methoxy-chromen-4-one 2-(4-aminophenyl)-6-methoxy-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) 2.45 3.69 -26.09 3 4 1 68 268.292 1 ↓
Hi High (pH 8-9.5) 2.45 5.47 -13.05 2 4 0 71 267.284 1 ↓

Analogs

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Popular Name: 2-(4-aminophenyl)-6-ethoxy-chromen-4-one 2-(4-aminophenyl)-6-ethoxy-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) 2.83 4.62 -25.96 3 4 1 68 282.319 2 ↓
Hi High (pH 8-9.5) 2.83 6.4 -12.89 2 4 0 71 281.311 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4200 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 4200 0.28 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) 3.77 4.96 -18.29 1 7 0 89 372.421 3 ↓
Hi High (pH 8-9.5) 3.77 4.22 -31.94 2 7 1 86 373.429 3 ↓
Lo Low (pH 4.5-6) 3.77 5.17 -102.56 3 7 2 87 374.437 3 ↓

Analogs

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Popular Name: benzyl benzyl

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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 1800 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1800 0.27 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) 4.18 6.91 -21.79 1 7 0 89 406.438 4 ↓
Hi High (pH 8-9.5) 4.18 6.17 -31.37 2 7 1 86 407.446 4 ↓
Lo Low (pH 4.5-6) 4.18 7.13 -105.25 3 7 2 87 408.454 4 ↓

Analogs

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Popular Name: [[(1E)-1-[4-(diethylamino)-6-oxo-cyclohexa-2,4-dien-1-ylidene]ethyl]amino]thiourea [[(1E)-1-[4-(diethylamino)-6-oxo…

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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) -1.71 4.74 -34.39 5 5 1 75 281.405 4 ↓
Hi High (pH 8-9.5) 1.84 6.59 -20.42 4 5 0 70 280.397 6 ↓
Mid Mid (pH 6-8) -1.71 4.87 -31.31 4 5 0 74 280.397 4 ↓

Analogs

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Popular Name: LS-194429 LS-194429

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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) -3.23 8.88 -107.79 1 8 0 122 544.695 9 ↓

Analogs

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Popular Name: 2-BLAHylidenemalonamide 2-BLAHylidenemalonamide

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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 -7.6 -11.63 4 6 0 101 378.476 2 ↓

Analogs

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Popular Name: 2-BLAHylidenemalonamide 2-BLAHylidenemalonamide

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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 -6.54 -12.18 4 6 0 101 378.476 2 ↓

Analogs

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Popular Name: [4-[[2-(4-dimethylaminophenyl)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium [4-[[2-(4-dimethylaminophenyl)ph…

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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) 1.44 12.97 -24.29 0 2 1 6 329.467 3 ↓

Parameters Provided:

ring.id = 12027
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 = 12027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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