UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-6-(1-methyl-4-piperidyl)-5H-benzo[c][1,5]benzodiazepine 3-chloro-6-(1-methyl-4-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) 4.67 10.81 -91.01 3 3 2 34 327.859 1 ↓

Analogs

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Popular Name: 3,4,5-trimethoxy-N-(2-methyl-3-phenyl-1H-1,5-benzodiazepin-4-yl)benzamide 3,4,5-trimethoxy-N-(2-methyl-3-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) 4.66 1.24 -17.31 2 7 0 85 443.503 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 5.54 15.55 -14.71 2 8 0 106 520.589 7 ↓
Lo Low (pH 4.5-6) 5.71 15.99 -42.57 3 8 1 111 521.597 6 ↓

Analogs

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Popular Name: 3-[4-(3-fluoro-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(3-fluoro-5H-thieno[3,2-c][…

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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) 3.75 11.8 -47.1 2 6 0 76 402.495 4 ↓
Hi High (pH 8-9.5) 3.75 10.25 -47.84 1 6 -1 75 401.487 4 ↓
Lo Low (pH 4.5-6) 3.75 11.79 -80.85 3 6 1 77 403.503 4 ↓

Analogs

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Popular Name: 3-[4-(3-chloro-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(3-chloro-5H-thieno[3,2-c][…

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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) 4.26 12.03 -45.64 2 6 0 76 418.95 4 ↓
Hi High (pH 8-9.5) 4.26 10.47 -47.46 1 6 -1 75 417.942 4 ↓
Lo Low (pH 4.5-6) 4.26 11.96 -79.97 3 6 1 77 419.958 4 ↓

Analogs

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Popular Name: 1-[[4-(3-chloro-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]methyl]cyclopropanecarboxylic 1-[[4-(3-chloro-5H-thieno[3,2-c]…

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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) 3.55 12.2 -53.13 2 6 0 76 416.934 4 ↓
Hi High (pH 8-9.5) 3.55 10.93 -50.49 1 6 -1 75 415.926 4 ↓
Lo Low (pH 4.5-6) 3.55 12.11 -88.77 3 6 1 77 417.942 4 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-[4-(3-methyl-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]propanoic 2,2-dimethyl-3-[4-(3-methyl-5H-t…

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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) 4.03 12.05 -53.21 2 6 0 76 398.532 4 ↓
Hi High (pH 8-9.5) 4.03 10.24 -53.25 1 6 0 75 397.524 4 ↓
Lo Low (pH 4.5-6) 4.03 11.97 -60.53 3 6 0 77 399.54 4 ↓

Analogs

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Popular Name: 3-[4-(3-methoxy-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(3-methoxy-5H-thieno[3,2-c]…

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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) 3.64 11.72 -48.7 2 7 0 86 414.531 5 ↓
Hi High (pH 8-9.5) 3.64 10.22 -48.41 1 7 -1 85 413.523 5 ↓
Lo Low (pH 4.5-6) 3.64 11.68 -81.62 3 7 1 86 415.539 5 ↓

Analogs

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Popular Name: 3-[4-(3-hydroxy-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(3-hydroxy-5H-thieno[3,2-c]…

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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) 3.36 9.66 -48.93 3 7 0 97 400.504 4 ↓
Hi High (pH 8-9.5) 3.36 7.99 -50.29 2 7 -1 96 399.496 4 ↓
Lo Low (pH 4.5-6) 3.36 9.45 -82.71 4 7 1 97 401.512 4 ↓

Analogs

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Popular Name: 2,2-dimethyl-3-[4-(7-methyl-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]propanoic 2,2-dimethyl-3-[4-(7-methyl-5H-t…

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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) 4.08 12.53 -49.36 2 6 0 76 398.532 4 ↓
Hi High (pH 8-9.5) 4.08 11.05 -49.07 1 6 -1 75 397.524 4 ↓
Lo Low (pH 4.5-6) 4.08 12.33 -82.25 3 6 1 77 399.54 4 ↓

Analogs

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Popular Name: 3-[4-(3,7-dimethyl-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(3,7-dimethyl-5H-thieno[3,2…

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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) 4.46 12.68 -54.47 2 6 0 76 412.559 4 ↓
Hi High (pH 8-9.5) 4.46 11.29 -42.73 1 6 0 75 411.551 4 ↓
Lo Low (pH 4.5-6) 4.46 12.59 -61.17 3 6 0 77 413.567 4 ↓

Analogs

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Popular Name: 3-[4-(7-hydroxy-5H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-yl]-2,2-dimethyl-propanoic 3-[4-(7-hydroxy-5H-thieno[3,2-c]…

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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) 3.15 9.03 -50.28 3 7 0 97 400.504 4 ↓
Hi High (pH 8-9.5) 3.15 7.43 -48.4 2 7 -1 96 399.496 4 ↓
Lo Low (pH 4.5-6) 3.15 8.93 -85.12 4 7 1 97 401.512 4 ↓

Analogs

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Popular Name: 2-(1,4-benzodiazepin-1-yl)acetamide 2-(1,4-benzodiazepin-1-yl)acetamide

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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 2.77 -10.45 2 4 0 61 201.229 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.17 8.02 -19.03 2 10 0 131 512.588 8 ↓
Hi High (pH 8-9.5) 3.24 6.64 -55.3 1 10 -1 137 511.58 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 5.13 10.78 -21.57 2 7 0 100 417.465 5 ↓
Hi High (pH 8-9.5) 5.13 10.38 -62.59 1 7 -1 99 416.457 5 ↓

Analogs

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Popular Name: 4-Amino-2-ethyl-1H-benzo[b][1,4]diazepine-3-carboxylic acid ethyl ester 4-Amino-2-ethyl-1H-benzo[b][1,4]…

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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) 2.60 5.57 -7.08 3 5 0 81 259.309 4 ↓
Mid Mid (pH 6-8) 1.34 5.7 -6.28 3 5 0 82 259.309 4 ↓
Mid Mid (pH 6-8) 1.34 5.7 -6.59 3 5 0 82 259.309 4 ↓

Analogs

6317908
6317908

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Popular Name: ethyl ethyl

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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 11 -10.82 2 9 0 121 466.538 8 ↓
Ref Reference (pH 7) 3.26 10.87 -18.4 2 9 0 121 466.538 8 ↓
Ref Reference (pH 7) 3.26 10.81 -16.93 2 9 0 121 466.538 8 ↓

Analogs

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Popular Name: [6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl] [6-(4-methylpiperazin-1-yl)-11H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4900 0.28 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7400 0.27 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 38 0.38 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 8700 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 38 0.38 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 8700 0.26 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 38 0.38 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 4900 0.28 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 7400 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) 2.90 4.79 -18.75 1 7 0 79 386.477 3 ↓
Mid Mid (pH 6-8) 2.90 7.14 -51.07 2 7 1 80 387.485 3 ↓

Analogs

8972252
8972252

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Popular Name: methyl-(3,4,5-trimethoxyphenyl)-BLAHone methyl-(3,4,5-trimethoxyphenyl)-…

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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) 3.99 8.67 -16.6 1 6 0 73 392.455 4 ↓
Lo Low (pH 4.5-6) 3.99 8.75 -12.41 1 6 0 73 392.455 4 ↓

Analogs

8972252
8972252

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Popular Name: methyl-(3,4,5-trimethoxyphenyl)-BLAHone methyl-(3,4,5-trimethoxyphenyl)-…

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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) 3.99 8.67 -16.85 1 6 0 73 392.455 4 ↓
Lo Low (pH 4.5-6) 3.99 8.75 -12.42 1 6 0 73 392.455 4 ↓

Analogs

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Popular Name: (2,4-dimethoxyphenyl)-methyl-BLAHone (2,4-dimethoxyphenyl)-methyl-BLA…

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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) 3.92 8.23 -14.07 1 5 0 64 362.429 3 ↓
Lo Low (pH 4.5-6) 3.92 8.33 -10 1 5 0 64 362.429 3 ↓

Analogs

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Popular Name: (2,4-dimethoxyphenyl)-methyl-BLAHone (2,4-dimethoxyphenyl)-methyl-BLA…

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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) 3.92 8.23 -13.12 1 5 0 64 362.429 3 ↓
Lo Low (pH 4.5-6) 3.92 8.33 -10.01 1 5 0 64 362.429 3 ↓

Analogs

9058745
9058745

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Popular Name: (4-chlorophenyl)-methyl-BLAHone (4-chlorophenyl)-methyl-BLAHone

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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) 5.03 10.06 -11.96 1 3 0 46 336.822 1 ↓
Ref Reference (pH 7) 4.94 8.7 -41.44 0 3 -1 49 335.814 1 ↓
Lo Low (pH 4.5-6) 5.03 10.16 -7.5 1 3 0 46 336.822 1 ↓

Analogs

9058745
9058745

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Popular Name: (4-chlorophenyl)-methyl-BLAHone (4-chlorophenyl)-methyl-BLAHone

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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) 5.03 10.06 -11.85 1 3 0 46 336.822 1 ↓
Ref Reference (pH 7) 4.94 8.7 -41.49 0 3 -1 49 335.814 1 ↓
Lo Low (pH 4.5-6) 5.03 10.16 -7.55 1 3 0 46 336.822 1 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.90 6.06 -51 1 7 -1 103 369.426 5 ↓
Mid Mid (pH 6-8) 2.83 7.56 -14.4 2 7 0 97 370.434 5 ↓

Analogs

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Popular Name: 5-(2-chlorophenyl)-7-nitro-3-(3-pyridyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 300 0.30 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 300 0.30 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 300 0.30 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 300 0.30 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 300 0.30 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 300 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) 4.69 9.69 -16.43 2 8 0 116 416.828 3 ↓

Analogs

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Popular Name: 5-(2-chlorophenyl)-7-nitro-3-(4-pyridyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 50 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 50 0.34 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 50 0.34 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 50 0.34 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 50 0.34 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 50 0.34 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 50 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) 4.48 9.7 -15.45 2 8 0 116 416.828 3 ↓

Analogs

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Popular Name: 5-(2-chlorophenyl)-7-nitro-3-(1H-pyrrol-2-yl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-(1H…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 20 0.37 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5300 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 20 0.37 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 20 0.37 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 20 0.37 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 20 0.37 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 20 0.37 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 20 0.37 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 5300 0.25 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) 4.56 9.15 -14.88 3 8 0 119 404.817 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-(dimethylsulfamoylamino)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-(dimethylsu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1100 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.37 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 46 0.37 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 46 0.37 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.37 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 46 0.37 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 46 0.37 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 1100 0.30 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 4.28 -14.49 3 8 0 107 416.894 4 ↓
Hi High (pH 8-9.5) 3.37 4.32 -49.66 2 8 -1 109 415.886 4 ↓
Lo Low (pH 4.5-6) 3.37 4.46 -42.42 4 8 1 108 417.902 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-nitro-3-phenethyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 5000 0.23 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 5000 0.23 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 5000 0.23 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) 6.31 12.93 -15.16 2 7 0 103 443.894 5 ↓
Lo Low (pH 4.5-6) 6.31 13.1 -49.78 3 7 1 104 444.902 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-nitro-3-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 210 0.31 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 210 0.31 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 210 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 210 0.31 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 210 0.31 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 210 0.31 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 210 0.31 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 210 0.31 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 210 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) 5.76 11.44 -14.75 2 7 0 103 415.84 3 ↓
Lo Low (pH 4.5-6) 5.76 11.64 -45.68 3 7 1 104 416.848 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 7-chloro-5-(2-chlorophenyl)-2,10…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.40 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 440 0.40 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 440 0.40 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.40 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 440 0.40 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 440 0.40 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 3600 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) 4.81 7.68 -9.23 2 4 0 57 329.19 1 ↓
Lo Low (pH 4.5-6) 4.81 7.85 -35.43 3 4 1 59 330.198 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-3-carboxamide 5-(2-chlorophenyl)-7-nitro-2,10-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 258 0.34 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 258 0.34 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 258 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 258 0.34 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 258 0.34 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 258 0.34 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 258 0.34 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 258 0.34 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 258 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) 3.15 4.66 -16.04 4 9 0 146 382.767 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-2,10-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.37 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.37 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.37 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.42 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.42 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.42 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 500 0.37 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 70 0.42 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 70 0.42 Binding ≤ 1μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 500 0.37 Binding ≤ 1μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 500 0.37 Binding ≤ 1μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 500 0.37 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10000 0.29 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 10000 0.29 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 70 0.42 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 70 0.42 Binding ≤ 10μM
CCNB1_HUMAN P14635 G2/mitotic-specific Cyclin B1, Human 500 0.37 Binding ≤ 10μM
CCNB2_HUMAN O95067 G2/mitotic-specific Cyclin B2, Human 500 0.37 Binding ≤ 10μM
CCNB3_HUMAN Q8WWL7 G2/mitotic-specific Cyclin B3, Human 500 0.37 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 6000 0.30 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) 4.09 7.8 -15.92 2 7 0 103 339.742 2 ↓
Lo Low (pH 4.5-6) 4.09 7.98 -50.91 3 7 1 104 340.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-3-isopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-3-isopropyl-7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 640 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10 0.41 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 10 0.41 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 10 0.41 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10 0.41 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 10 0.41 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 10 0.41 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 640 0.32 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) 5.37 9.75 -14.1 2 7 0 103 381.823 3 ↓
Lo Low (pH 4.5-6) 5.37 9.92 -44.81 3 7 1 104 382.831 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol [5-(2-chlorophenyl)-7-nitro-2,10…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 238 0.36 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 238 0.36 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 238 0.36 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 240 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 238 0.36 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 238 0.36 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 238 0.36 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 238 0.36 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 238 0.36 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 238 0.36 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 240 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) 3.67 5.14 -14.89 3 8 0 123 369.768 3 ↓
Lo Low (pH 4.5-6) 3.67 5.33 -44.24 4 8 1 125 370.776 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-methoxy-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-methoxy-2,1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.40 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.40 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 320 0.40 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 320 0.40 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 320 0.40 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 320 0.40 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 320 0.40 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 320 0.40 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 320 0.40 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 7000 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) 4.19 6.45 -11.06 2 5 0 67 324.771 2 ↓
Lo Low (pH 4.5-6) 4.19 6.63 -35.26 3 5 1 68 325.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-fluorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carboxamide 5-(2-fluorophenyl)-2,10-dihydrop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.45 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 210 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 17 0.45 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 17 0.45 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 17 0.45 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 17 0.45 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 17 0.45 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 17 0.45 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 210 0.39 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) 2.44 3.63 -16.94 4 6 0 100 321.315 2 ↓
Lo Low (pH 4.5-6) 2.44 3.8 -43.39 5 6 1 102 322.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]methanesulfonamide N-[5-(2-chlorophenyl)-2,10-dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 24 0.41 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 24 0.41 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 24 0.41 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 24 0.41 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 24 0.41 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 24 0.41 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 200 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) 3.37 3.94 -43.28 2 7 -1 106 386.844 3 ↓
Mid Mid (pH 6-8) 3.37 3.88 -13.96 3 7 0 104 387.852 3 ↓
Lo Low (pH 4.5-6) 3.37 4.04 -43.52 4 7 1 105 388.86 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine 5-(2-chlorophenyl)-2,10-dihydrop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 303 0.41 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 382 0.41 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 382 0.41 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 303 0.41 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 989 0.38 Binding ≤ 10μM
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.43 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1840 0.36 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.48 Binding ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 310 0.41 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 500 0.40 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 1018 0.38 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 950 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 303 0.41 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 382 0.41 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 88 0.45 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 303 0.41 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 989 0.38 Binding ≤ 1μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 150 0.43 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 382 0.41 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 88 0.45 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 88 0.45 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 34 0.48 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 303 0.41 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 382 0.41 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 88 0.45 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 303 0.41 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 989 0.38 Binding ≤ 10μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 150 0.43 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 382 0.41 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 88 0.45 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 88 0.45 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1840 0.36 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 34 0.48 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1018 0.38 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 950 0.38 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 310 0.41 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 500 0.40 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) 3.21 5.04 -11 4 5 0 83 309.76 1 ↓
Lo Low (pH 4.5-6) 3.21 5.22 -33.13 5 5 1 85 310.768 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(2-chlorophenyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]acetamide N-[5-(2-chlorophenyl)-2,10-dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 213 0.37 Binding ≤ 10μM
CCND1-1-E G1/S-specific Cyclin D1 (cluster #1 Of 1), Eukaryotic Eukaryotes 352 0.36 Binding ≤ 10μM
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 352 0.36 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 38 0.42 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 213 0.37 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 726 0.34 Binding ≤ 10μM
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 930 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.42 Binding ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 793 0.34 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 700 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 460 0.35 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 794 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCNA1_HUMAN P78396 Cyclin A1, Human 213 0.37 Binding ≤ 1μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 352 0.36 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 38 0.42 Binding ≤ 1μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 213 0.37 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 726 0.34 Binding ≤ 1μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 180 0.38 Binding ≤ 1μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 352 0.36 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 38 0.42 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 38 0.42 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 930 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 33 0.42 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 213 0.37 Binding ≤ 10μM
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 352 0.36 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 38 0.42 Binding ≤ 10μM
CDK4_HUMAN P11802 Cyclin-dependent Kinase 4, Human 213 0.37 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 726 0.34 Binding ≤ 10μM
FAK1_HUMAN Q05397 Focal Adhesion Kinase 1, Human 180 0.38 Binding ≤ 10μM
CCND1_HUMAN P24385 G1/S-specific Cyclin D1, Human 352 0.36 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 38 0.42 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 38 0.42 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 930 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 33 0.42 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 460 0.35 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 794 0.34 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 793 0.34 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 700 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) 3.35 6.07 -15.91 3 6 0 86 351.797 2 ↓
Lo Low (pH 4.5-6) 3.35 6.25 -39.49 4 6 1 88 352.805 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 3-methyl-5-phenyl-2,10-dihydropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 115 0.46 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 115 0.46 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 115 0.46 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1500 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 115 0.46 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 115 0.46 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 115 0.46 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 115 0.46 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 115 0.46 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 115 0.46 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 1500 0.39 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) 3.75 7.34 -9.78 2 4 0 57 274.327 1 ↓
Lo Low (pH 4.5-6) 3.75 7.5 -29.07 3 4 1 59 275.335 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-3-methyl-2,10…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 105 0.44 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 105 0.44 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 105 0.44 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3800 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 105 0.44 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 105 0.44 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 105 0.44 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 105 0.44 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 105 0.44 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 105 0.44 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 3800 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) 4.38 7.72 -10.43 2 4 0 57 308.772 1 ↓
Lo Low (pH 4.5-6) 4.38 7.88 -29.73 3 4 1 59 309.78 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chlorophenyl)-7-nitro-3-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-chlorophenyl)-7-nitro-3-(tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 232 0.33 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 232 0.33 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 232 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 232 0.33 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 232 0.33 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 232 0.33 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 232 0.33 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 232 0.33 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 232 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) 5.23 8.79 -13.53 2 7 0 103 407.739 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-3-methyl-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 7-fluoro-3-methyl-5-phenyl-2,10-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 93 0.45 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 93 0.45 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 93 0.45 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 93 0.45 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 93 0.45 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 93 0.45 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 93 0.45 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 93 0.45 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 93 0.45 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 2200 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) 2.92 7.42 -8.53 2 4 0 57 292.317 1 ↓
Lo Low (pH 4.5-6) 2.92 7.57 -31.81 3 4 1 59 293.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 7-fluoro-5-(2-fluorophenyl)-3-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 700 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.45 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 40 0.45 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 40 0.45 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 40 0.45 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 40 0.45 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 40 0.45 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 700 0.37 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) 3.03 7.46 -10.62 2 4 0 57 310.307 1 ↓
Lo Low (pH 4.5-6) 3.03 7.63 -32.95 3 4 1 59 311.315 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 7-chloro-5-phenyl-2,10-dihydropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.42 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.42 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 490 0.42 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5500 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 490 0.42 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 490 0.42 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 490 0.42 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 490 0.42 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 490 0.42 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 490 0.42 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 5500 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) 4.18 7.32 -8.48 2 4 0 57 294.745 1 ↓
Lo Low (pH 4.5-6) 4.18 7.48 -34.76 3 4 1 59 295.753 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-fluorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine 5-(2-fluorophenyl)-3-methyl-2,10…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-2-E G1/S-specific Cyclin E1 (cluster #2 Of 2), Eukaryotic Eukaryotes 64 0.46 Binding ≤ 10μM
CCNE2-2-E G1/S-specific Cyclin E2 (cluster #2 Of 2), Eukaryotic Eukaryotes 64 0.46 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 64 0.46 Binding ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 400 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 64 0.46 Binding ≤ 1μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 64 0.46 Binding ≤ 1μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 64 0.46 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 64 0.46 Binding ≤ 10μM
CCNE1_HUMAN P24864 G1/S-specific Cyclin E1, Human 64 0.46 Binding ≤ 10μM
CCNE2_HUMAN O96020 G1/S-specific Cyclin E2, Human 64 0.46 Binding ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 400 0.41 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) 3.87 7.39 -12.06 2 4 0 57 292.317 1 ↓
Lo Low (pH 4.5-6) 3.87 7.55 -30.52 3 4 1 59 293.325 1 ↓

Analogs

35480669
35480669
35480726
35480726
35480728
35480728

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 4.70 10.13 -14.59 2 6 0 84 409.511 7 ↓

Analogs

35480667
35480667
35480677
35480677
35480679
35480679
35480683
35480683

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 3.93 7.9 -15.38 2 7 0 93 411.483 8 ↓

Parameters Provided:

ring.id = 14696
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 = 14696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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