UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC006290 DNC006290

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 261 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 261 0.58 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 261 0.58 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) 1.10 6.08 -8.17 0 4 0 56 215.208 2 ↓

Analogs

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Popular Name: DNC006289 DNC006289

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 331 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 331 0.45 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 331 0.45 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) 2.05 8.47 -8.62 0 4 0 56 265.268 2 ↓

Analogs

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Popular Name: DNC006288 DNC006288

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 544 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 544 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 544 0.42 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) 2.26 9.31 -8.76 0 4 0 56 279.295 3 ↓

Analogs

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Popular Name: DNC006287 DNC006287

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4630 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 4630 0.34 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) 2.11 7.78 -9.25 0 5 0 65 295.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006286 DNC006286

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 630 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 630 0.41 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) 2.21 8.54 -8.14 0 4 0 56 283.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-5-isoquinolyl)benzamide N-(1,3,4-trioxo-5-isoquinolyl)be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 110 0.44 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 110 0.44 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) 1.23 4.79 -9.22 2 6 0 96 294.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-(1,3,4-trioxo-5-isoquinolyl)benzamide 2-methoxy-N-(1,3,4-trioxo-5-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 96 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 96 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 96 0.41 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) 1.79 5.28 -11.9 2 7 0 105 324.292 3 ↓

Analogs

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Popular Name: 4-nitro-N-(1,3,4-trioxo-5-isoquinolyl)benzamide 4-nitro-N-(1,3,4-trioxo-5-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 124 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 124 0.39 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 124 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) 1.19 5.51 -11.49 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(1,3,4-trioxo-5-isoquinolyl)benzamide 2-chloro-N-(1,3,4-trioxo-5-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 150 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 150 0.42 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) 1.86 5.36 -10.23 2 6 0 96 328.711 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-6-isoquinolyl)benzamide N-(1,3,4-trioxo-6-isoquinolyl)be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 176 0.43 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 176 0.43 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) 1.25 4.46 -11.24 2 6 0 96 294.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-(1,3,4-trioxo-6-isoquinolyl)benzamide 2-methoxy-N-(1,3,4-trioxo-6-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 103 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 103 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 103 0.41 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) 1.81 4.93 -13.79 2 7 0 105 324.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N-(1,3,4-trioxo-6-isoquinolyl)benzamide 4-nitro-N-(1,3,4-trioxo-6-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 54 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 54 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 54 0.41 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) 1.21 5.14 -15.23 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(1,3,4-trioxo-6-isoquinolyl)benzamide 2-chloro-N-(1,3,4-trioxo-6-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 78 0.43 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 78 0.43 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) 1.88 4.97 -12.91 2 6 0 96 328.711 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-7-isoquinolyl)benzamide N-(1,3,4-trioxo-7-isoquinolyl)be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 262 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 262 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 262 0.42 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) 1.25 4.46 -15.43 2 6 0 96 294.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-(1,3,4-trioxo-7-isoquinolyl)benzamide 2-methoxy-N-(1,3,4-trioxo-7-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 437 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 437 0.37 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 437 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) 1.81 4.92 -18.3 2 7 0 105 324.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N-(1,3,4-trioxo-7-isoquinolyl)benzamide 4-nitro-N-(1,3,4-trioxo-7-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5670 0.29 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1380 0.33 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2850 0.31 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2710 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 5670 0.29 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 1380 0.33 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 2850 0.31 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 2710 0.31 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) 1.21 5.13 -19.14 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(1,3,4-trioxo-7-isoquinolyl)benzamide 2-chloro-N-(1,3,4-trioxo-7-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 384 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 384 0.39 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 384 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) 1.88 4.96 -17.4 2 6 0 96 328.711 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-5-isoquinolyl)acetamide N-(1,3,4-trioxo-5-isoquinolyl)ac…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 191 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 191 0.55 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 191 0.55 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) -0.44 1.67 -9.01 2 6 0 96 232.195 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-5-isoquinolyl)cyclopropanecarboxamide N-(1,3,4-trioxo-5-isoquinolyl)cy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 193 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 193 0.49 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 193 0.49 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) 0.39 3.24 -8.46 2 6 0 96 258.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-(1,3,4-trioxo-5-isoquinolyl)benzamide 4-fluoro-N-(1,3,4-trioxo-5-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 99 0.43 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 99 0.43 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) 1.39 4.91 -8.83 2 6 0 96 312.256 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N-(1,3,4-trioxo-5-isoquinolyl)benzamide 3-nitro-N-(1,3,4-trioxo-5-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 53 0.41 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 53 0.41 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) 1.16 5.46 -13.71 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 104 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 104 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 104 0.34 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) 1.29 6.16 -12.41 2 11 0 168 397.299 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 763 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 763 0.36 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 763 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) 1.64 5.09 -9.58 2 7 0 105 324.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-5-isoquinolyl)amino]ethyl] [(1R)-2-oxo-1-phenyl-2-[(1,3,4-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 233 0.34 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.38 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 216 0.35 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 425 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 233 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 40 0.38 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 216 0.35 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 63 0.37 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 425 0.33 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 233 0.34 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 40 0.38 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 216 0.35 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 63 0.37 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 425 0.33 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) 1.17 6.98 -12.57 2 8 0 122 366.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (1S)-2-oxo-1-phenyl-2-[(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 233 0.34 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.38 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 216 0.35 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.37 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 425 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 233 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 40 0.38 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 216 0.35 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 63 0.37 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 425 0.33 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 233 0.34 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 40 0.38 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 216 0.35 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 63 0.37 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 425 0.33 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) 1.17 6.99 -13.11 2 8 0 122 366.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)-N-(1,3,4-trioxo-5-isoquinolyl)acetamide 2-(4-nitrophenyl)-N-(1,3,4-triox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 356 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 356 0.35 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 356 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) 1.28 6.18 -15.65 2 9 0 142 353.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-N-(1,3,4-trioxo-5-isoquinolyl)acetamide 2-(4-fluorophenyl)-N-(1,3,4-trio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 199 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 199 0.39 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 199 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) 1.48 5.58 -11.39 2 6 0 96 326.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-N-(1,3,4-trioxo-5-isoquinolyl)acetamide 2-phenyl-N-(1,3,4-trioxo-5-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 139 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 139 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 139 0.42 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) 1.32 5.51 -10.26 2 6 0 96 308.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-6-isoquinolyl)propanamide N-(1,3,4-trioxo-6-isoquinolyl)pr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 164 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 164 0.53 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 164 0.53 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) 0.42 2.16 -15.17 2 6 0 96 246.222 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3,4-trioxo-6-isoquinolyl)cyclohexanecarboxamide N-(1,3,4-trioxo-6-isoquinolyl)cy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 272 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 272 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 272 0.42 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) 1.83 4.72 -14.59 2 6 0 96 300.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-nitro-N-(1,3,4-trioxo-6-isoquinolyl)benzamide 2-nitro-N-(1,3,4-trioxo-6-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 62 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 62 0.40 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 62 0.40 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) 1.16 5.7 -23.58 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N-(1,3,4-trioxo-6-isoquinolyl)benzamide 3-nitro-N-(1,3,4-trioxo-6-isoqui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 118 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 118 0.39 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 118 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) 1.19 5.12 -19.28 2 9 0 142 339.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 66 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 66 0.35 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 66 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) 1.31 5.8 -14.98 2 11 0 168 397.299 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(1,3,4-trioxo-6-isoquinolyl)butanamide 4-chloro-N-(1,3,4-trioxo-6-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 140 0.48 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 140 0.48 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) 0.69 3.55 -17.93 2 6 0 96 294.694 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-(1,3,4-trioxo-6-isoquinolyl)propanamide 3-chloro-N-(1,3,4-trioxo-6-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 530 0.46 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.52 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 283 0.48 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 139 0.51 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 575 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 530 0.46 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 83 0.52 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 283 0.48 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 139 0.51 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 575 0.46 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 530 0.46 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 83 0.52 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 283 0.48 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 139 0.51 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 575 0.46 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) 0.42 2.79 -14.61 2 6 0 96 280.667 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-(1,3,4-trioxo-6-isoquinolyl)acetamide 2-chloro-N-(1,3,4-trioxo-6-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 92 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 92 0.55 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 92 0.55 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) 0.15 2 -17.84 2 6 0 96 266.64 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-4-[(1,3,4-trioxo-6-isoquinolyl)amino]butanoic 4-oxo-4-[(1,3,4-trioxo-6-isoquin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 859 0.40 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.48 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 201 0.45 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 136 0.46 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 859 0.40 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 68 0.48 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 201 0.45 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 136 0.46 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 859 0.40 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 68 0.48 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 201 0.45 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 136 0.46 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 1120 0.40 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) -0.67 1.95 -53.64 2 8 -1 136 289.223 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-oxo-5-[(1,3,4-trioxo-6-isoquinolyl)amino]pentanoic 5-oxo-5-[(1,3,4-trioxo-6-isoquin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 79 0.45 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 79 0.45 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) -0.17 2.73 -62.84 2 8 -1 136 303.25 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-propyl-N'-(1,3,4-trioxo-6-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 59 0.42 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 59 0.42 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) 0.07 2.09 -15.96 3 8 0 125 331.328 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-allyl-N'-(1,3,4-trioxo-6-isoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 44 0.43 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 44 0.43 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) -0.17 1.87 -15.83 3 8 0 125 329.312 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-4-(1-piperidyl)-N-(1,3,4-trioxo-6-isoquinolyl)butanamide 4-oxo-4-(1-piperidyl)-N-(1,3,4-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 231 0.36 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.41 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 124 0.37 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 64 0.39 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 288 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 231 0.36 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 25 0.41 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 124 0.37 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 64 0.39 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 288 0.35 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 231 0.36 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 25 0.41 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 124 0.37 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 64 0.39 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 288 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) 0.34 4.5 -15.54 2 8 0 116 357.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-benzyl-N'-(1,3,4-trioxo-6-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 70 0.36 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 70 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) 0.59 4.33 -16.17 3 8 0 125 379.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-phenyl-N'-(1,3,4-trioxo-6-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 201 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 201 0.35 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 201 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) 0.88 4.2 -17.25 3 8 0 125 365.345 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(2-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP2-2-E Caspase-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 537 0.30 Binding ≤ 10μM
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 113 0.34 Binding ≤ 10μM
CASP6-1-E Caspase-6 (cluster #1 Of 1), Eukaryotic Eukaryotes 137 0.33 Binding ≤ 10μM
CASP7-1-E Caspase-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 218 0.32 Binding ≤ 10μM
CASP8-1-E Caspase-8 (cluster #1 Of 1), Eukaryotic Eukaryotes 835 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP2_HUMAN P42575 Caspase-2, Human 537 0.30 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 113 0.34 Binding ≤ 1μM
CASP6_HUMAN P55212 Caspase-6, Human 137 0.33 Binding ≤ 1μM
CASP7_HUMAN P55210 Caspase-7, Human 218 0.32 Binding ≤ 1μM
CASP8_HUMAN Q14790 Caspase-8, Human 835 0.29 Binding ≤ 1μM
CASP2_HUMAN P42575 Caspase-2, Human 537 0.30 Binding ≤ 10μM
CASP3_HUMAN P42574 Caspase-3, Human 113 0.34 Binding ≤ 10μM
CASP6_HUMAN P55212 Caspase-6, Human 137 0.33 Binding ≤ 10μM
CASP7_HUMAN P55210 Caspase-7, Human 218 0.32 Binding ≤ 10μM
CASP8_HUMAN Q14790 Caspase-8, Human 835 0.29 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) 0.89 3.65 -17.44 3 9 0 134 395.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(4-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 158 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 158 0.33 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 158 0.33 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) 0.94 3.49 -18.6 3 9 0 134 395.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-methoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 148 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 148 0.33 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 148 0.33 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) 0.92 3.51 -19.77 3 9 0 134 395.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(4-fluorophenyl)-N'-(1,3,4-tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 145 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 145 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 145 0.34 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) 1.05 4.27 -17.63 3 8 0 125 383.335 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-ethoxyphenyl)-N'-(1,3,4-tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 55 0.34 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 55 0.34 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) 1.29 4.44 -19.6 3 9 0 134 409.398 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-propoxyphenyl)-N'-(1,3,4-trioxo-6-isoquinolyl)butanediamide N-(3-propoxyphenyl)-N'-(1,3,4-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASP3_HUMAN P42574 Caspase-3, Human 71 0.32 Binding ≤ 1μM
CASP3_HUMAN P42574 Caspase-3, Human 71 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) 1.80 5.23 -17.6 3 9 0 134 423.425 8 ↓

Parameters Provided:

ring.id = 225829
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 = 225829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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