UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methylBLAHdione methylBLAHdione

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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) 3.49 8.16 -11.05 1 4 0 55 300.317 0 ↓

Analogs

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Popular Name: hydroxy-methyl-BLAHdione hydroxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 4170 0.31 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 2500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1640 0.34 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 2500 0.33 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) 2.99 5.3 -13.23 2 5 0 75 316.316 0 ↓

Analogs

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Popular Name: hydroxyBLAHdione hydroxyBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.38 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 580 0.38 Binding ≤ 10μM
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.39 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 460 0.39 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 250 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 580 0.38 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 250 0.40 Binding ≤ 1μM
CCNB_MARGL P15206 G2/mitotic-specific Cyclin B, Margl 580 0.38 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 460 0.39 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 460 0.39 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 580 0.38 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 250 0.40 Binding ≤ 10μM
CCNB_MARGL P15206 G2/mitotic-specific Cyclin B, Margl 580 0.38 Binding ≤ 10μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 460 0.39 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 460 0.39 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) 2.92 2.9 -12.61 3 5 0 86 302.289 0 ↓

Analogs

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Popular Name: 2-dimethylaminoethylBLAHdione 2-dimethylaminoethylBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 335 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 110 0.36 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 3000 0.29 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) 3.52 10.48 -38.97 2 5 1 59 358.421 3 ↓

Analogs

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Popular Name: 2-dimethylaminoethyl-hydroxy-BLAHdione 2-dimethylaminoethyl-hydroxy-BLA…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 19 0.39 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 1600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 12.2 0.40 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1600 0.29 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) 3.02 7.62 -40.4 3 6 1 80 374.42 3 ↓

Analogs

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Popular Name: [2-hydroxy-1-(hydroxymethyl)ethyl]BLAHdione [2-hydroxy-1-(hydroxymethyl)ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 4950 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3710 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1300 0.31 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1300 0.31 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) 2.21 6.36 -14.19 3 6 0 95 360.369 3 ↓

Analogs

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Popular Name: hydroxy-[2-hydroxy-1-(hydroxymethyl)ethyl]BLAHdione hydroxy-[2-hydroxy-1-(hydroxymet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 4960 0.27 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 2840 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1700 0.29 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1700 0.29 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) 1.71 3.5 -16.35 4 7 0 116 376.368 3 ↓

Analogs

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Popular Name: 2-(3H-imidazol-4-yl)ethylBLAHdione 2-(3H-imidazol-4-yl)ethylBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 2920 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 1580 0.28 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1800 0.28 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) 3.52 10.45 -14.48 2 6 0 84 380.407 3 ↓
Mid Mid (pH 6-8) 3.52 10.9 -42.06 3 6 1 85 381.415 3 ↓
Mid Mid (pH 6-8) 3.52 10.47 -16.06 2 6 0 84 380.407 3 ↓

Analogs

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Popular Name: hydroxy-[2-(3H-imidazol-4-yl)ethyl]BLAHdione hydroxy-[2-(3H-imidazol-4-yl)eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100507-1-O CEM/C2 (Camptothecin-resistant CEM Cells) (cluster #1 Of 1), Other Other 2700 0.26 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 715 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 2700 0.26 Functional ≤ 10μM
Z100507 Z100507 CEM/C2 (Camptothecin-resistant CEM Cells) 1900 0.27 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) 3.02 7.59 -16.47 3 7 0 104 396.406 3 ↓
Mid Mid (pH 6-8) 3.02 8.01 -46.86 4 7 1 105 397.414 3 ↓
Mid Mid (pH 6-8) 3.02 7.61 -18.18 3 7 0 104 396.406 3 ↓

Analogs

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Popular Name: trimethoxyBLAHdione trimethoxyBLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 62 0.36 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 62 0.36 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) 3.23 5.44 -9.63 2 7 0 93 376.368 3 ↓

Analogs

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Popular Name: tetramethoxyBLAHdione tetramethoxyBLAHdione

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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) 3.26 4.73 -12.01 2 8 0 103 406.394 4 ↓

Analogs

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Popular Name: trimethoxy-methyl-BLAHdione trimethoxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 640 0.30 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 640 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) 3.30 6.73 -10.19 1 7 0 83 390.395 3 ↓

Parameters Provided:

ring.id = 224473
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 = 224473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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