UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5781404
5781404

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Popular Name: 3-(3,5-dichloro-2-ethoxy-phenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole 3-(3,5-dichloro-2-ethoxy-phenyl)…

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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) 5.41 -0.75 -4.69 1 3 0 33 349.261 4 ↓

Analogs

5781403
5781403

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Popular Name: 3-(3,5-dichloro-2-ethoxy-phenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole 3-(3,5-dichloro-2-ethoxy-phenyl)…

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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) 5.41 -0.77 -4.93 1 3 0 33 349.261 4 ↓

Analogs

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Popular Name: 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid 4-[5-(2-hydroxyphenyl)-3-(4-meth…

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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) 2.67 -0.58 -59.87 1 7 -1 102 367.381 6 ↓

Analogs

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Popular Name: 4-[5-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-oxobutanoic acid 4-[5-(2-hydroxyphenyl)-3-(4-meth…

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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) 2.67 -0.47 -55.57 1 7 -1 102 367.381 6 ↓

Analogs

6614352
6614352
6614363
6614363

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Popular Name: 1-[5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-fluorophenyl)-3-(3-hydro…

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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) 2.58 0.67 -11.41 1 4 0 52 298.317 2 ↓

Analogs

6614352
6614352
6614363
6614363

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Popular Name: 1-[5-(4-fluorophenyl)-3-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-fluorophenyl)-3-(3-hydro…

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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) 2.58 0.7 -11.26 1 4 0 52 298.317 2 ↓

Analogs

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Popular Name: 1-[5-(4-chlorophenyl)-3-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-chlorophenyl)-3-(3-hydro…

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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) 3.10 -0.19 -10.85 1 4 0 52 314.772 2 ↓

Analogs

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Popular Name: 1-[5-(4-chlorophenyl)-3-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 1-[5-(4-chlorophenyl)-3-(3-hydro…

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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) 3.10 -0.18 -10.68 1 4 0 52 314.772 2 ↓

Analogs

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Popular Name: 4-[5-(2-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-4-oxo-butanoic 4-[5-(2-hydroxyphenyl)-3-(3-meth…

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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) 2.64 -0.55 -62.45 1 7 -1 102 367.381 6 ↓

Analogs

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Popular Name: 4-[5-(2-hydroxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydropyrazol-1-yl]-4-oxo-butanoic 4-[5-(2-hydroxyphenyl)-3-(3-meth…

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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) 2.64 -0.52 -58.4 1 7 -1 102 367.381 6 ↓

Analogs

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Popular Name: N-[2-[1-acetyl-5-(4-methoxyphenyl)-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide N-[2-[1-acetyl-5-(4-methoxypheny…

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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) 2.16 -2.27 -16.86 1 7 0 88 387.461 5 ↓
Hi High (pH 8-9.5) 2.16 -1.89 -42.95 0 7 -1 90 386.453 5 ↓

Analogs

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Popular Name: N-[2-[5-(2-chlorophenyl)-1-methylsulfonyl-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide N-[2-[5-(2-chlorophenyl)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 -6.9 -20.19 1 7 0 95 427.935 5 ↓
Hi High (pH 8-9.5) 2.75 -6.51 -50.65 0 7 -1 97 426.927 5 ↓

Analogs

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Popular Name: N-[2-[5-(2-chlorophenyl)-1-methylsulfonyl-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide N-[2-[5-(2-chlorophenyl)-1-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 -6.35 -19.2 1 7 0 95 427.935 5 ↓
Hi High (pH 8-9.5) 2.75 -5.96 -50.85 0 7 -1 97 426.927 5 ↓

Analogs

8774856
8774856
8778890
8778890

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Popular Name: N-[2-[5-(2-hydroxy-3-methoxy-phenyl)-1-propanoyl-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide N-[2-[5-(2-hydroxy-3-methoxy-phe…

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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) 2.49 -3.82 -19.09 2 8 0 108 417.487 6 ↓
Hi High (pH 8-9.5) 2.49 -3.44 -45.6 1 8 -1 110 416.479 6 ↓

Analogs

8774856
8774856
8778890
8778890

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Popular Name: N-[2-[5-(2-hydroxy-3-methoxy-phenyl)-1-propanoyl-4,5-dihydropyrazol-3-yl]phenyl]methanesulfonamide N-[2-[5-(2-hydroxy-3-methoxy-phe…

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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) 2.49 -3.77 -16.11 2 8 0 108 417.487 6 ↓
Hi High (pH 8-9.5) 2.49 -3.38 -42.89 1 8 -1 110 416.479 6 ↓

Analogs

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Popular Name: 1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-1-(2-me 1-[2-[(3S)-3-(2,5-dimethoxypheny…

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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) 4.05 8.68 -23.79 1 10 0 102 512.607 12 ↓

Analogs

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Popular Name: 1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-1-(2-me 1-[2-[(3R)-3-(2,5-dimethoxypheny…

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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) 4.05 8.73 -21.98 1 10 0 102 512.607 12 ↓

Analogs

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Popular Name: (3S)-5-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dichlorophenyl)-3-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6270 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 6270 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) 4.83 10.25 -13.99 2 3 0 42 368.264 3 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dichlorophenyl)-3-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6270 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 6270 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) 4.83 10.25 -13.98 2 3 0 42 368.264 3 ↓

Analogs

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Popular Name: (3S)-5-(3,4-dibromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dibromophenyl)-3-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8920 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8920 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) 5.09 10.45 -13.87 2 3 0 42 457.166 3 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dibromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dibromophenyl)-3-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8920 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 8920 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) 5.09 10.45 -13.85 2 3 0 42 457.166 3 ↓

Analogs

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Popular Name: (3S)-3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(2-bromophenyl)-5-(3,4-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4210 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1480 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 4210 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1480 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) 4.96 10.64 -10.45 2 3 0 42 388.334 3 ↓

Analogs

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Popular Name: (3R)-3-(2-bromophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(2-bromophenyl)-5-(3,4-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4210 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1480 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 4210 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1480 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) 4.96 10.77 -10.54 2 3 0 42 388.334 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(3,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3S)-3-(3,5-dimethoxyphenyl)-…

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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) 3.79 9.14 -11.95 0 5 0 51 352.434 4 ↓

Analogs

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Popular Name: 1-[(3R)-3-(3,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3R)-3-(3,5-dimethoxyphenyl)-…

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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) 3.79 9.14 -11.93 0 5 0 51 352.434 4 ↓

Analogs

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Popular Name: 1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3S)-3-(4-chlorophenyl)-5-(3,…

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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) 4.88 10.8 -10.05 0 3 0 33 367.663 2 ↓

Analogs

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Popular Name: 1-[(3R)-3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3R)-3-(4-chlorophenyl)-5-(3,…

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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) 4.88 10.79 -10.1 0 3 0 33 367.663 2 ↓

Analogs

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Popular Name: 1-[(3S)-5-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3S)-5-(3,4-dichlorophenyl)-3…

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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) 4.25 8.89 -13 0 5 0 51 393.27 4 ↓

Analogs

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Popular Name: 1-[(3R)-5-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3R)-5-(3,4-dichlorophenyl)-3…

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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) 4.25 8.88 -13.03 0 5 0 51 393.27 4 ↓

Analogs

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Popular Name: (3S)-5-(3,4-dibromophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dibromophenyl)-3-(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) 4.88 11.08 -17.54 2 6 0 87 484.173 4 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dibromophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dibromophenyl)-3-(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) 4.88 11.09 -17.55 2 6 0 87 484.173 4 ↓

Analogs

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Popular Name: (3S)-3-(2-bromophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(2-bromophenyl)-5-(3,4-di…

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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) 5.69 10.55 -11.71 2 3 0 42 518.072 3 ↓

Analogs

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Popular Name: (3R)-3-(2-bromophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(2-bromophenyl)-5-(3,4-di…

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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) 5.69 10.64 -11.79 2 3 0 42 518.072 3 ↓

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(2-chlorophenyl)-5-(3,4-d…

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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) 5.55 10.47 -11.78 2 3 0 42 473.621 3 ↓

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(2-chlorophenyl)-5-(3,4-d…

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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) 5.55 10.56 -11.91 2 3 0 42 473.621 3 ↓

Analogs

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Popular Name: (3S)-5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dibromophenyl)-3-(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) 4.45 7.52 -15.39 3 4 0 62 455.175 3 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dibromophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dibromophenyl)-3-(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) 4.45 7.52 -13.89 3 4 0 62 455.175 3 ↓

Analogs

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Popular Name: (3S)-3-(4-bromophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(4-bromophenyl)-5-(3,4-di…

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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) 5.73 11 -13.08 2 3 0 42 518.072 3 ↓

Analogs

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Popular Name: (3R)-3-(4-bromophenyl)-5-(3,4-dibromophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(4-bromophenyl)-5-(3,4-di…

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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) 5.73 11 -13.05 2 3 0 42 518.072 3 ↓

Analogs

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Popular Name: (3S)-5-(3,4-dibromophenyl)-3-(p-tolyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dibromophenyl)-3-(p-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 9830 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 9830 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) 5.37 11.05 -12.84 2 3 0 42 453.203 3 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dibromophenyl)-3-(p-tolyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dibromophenyl)-3-(p-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 9830 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 9830 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) 5.37 11.05 -12.84 2 3 0 42 453.203 3 ↓

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(2-chlorophenyl)-5-(3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7280 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 7280 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) 5.29 10.28 -11.92 2 3 0 42 384.719 3 ↓

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(2-chlorophenyl)-5-(3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7280 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 7280 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) 5.29 10.36 -12.08 2 3 0 42 384.719 3 ↓

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-3-(2-chlorophenyl)-5-(3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 3870 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1830 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 3870 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1830 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) 4.83 10.56 -10.54 2 3 0 42 343.883 3 ↓

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-3-(2-chlorophenyl)-5-(3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 3870 0.33 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1830 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 3870 0.33 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1830 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) 4.83 10.7 -10.66 2 3 0 42 343.883 3 ↓

Analogs

6581919
6581919
6582182
6582182

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-(3,4-dimethylphenyl)-3-(p-tolyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dimethylphenyl)-3-(p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 310 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 340 0.39 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 340 0.39 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 310 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) 4.65 11.1 -11.21 2 3 0 42 323.465 3 ↓

Analogs

6581919
6581919
6582182
6582182

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5-(3,4-dimethylphenyl)-3-(p-tolyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dimethylphenyl)-3-(p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 340 0.39 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 310 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 340 0.39 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 340 0.39 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 310 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) 4.65 11.1 -11.23 2 3 0 42 323.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (3S)-5-(3,4-dimethylphenyl)-3-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.42 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 70 0.42 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 70 0.42 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 80 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) 4.26 9.75 -12.55 2 4 0 51 339.464 4 ↓

Analogs

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Popular Name: (3R)-5-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide (3R)-5-(3,4-dimethylphenyl)-3-(4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.42 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 70 0.42 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 70 0.42 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 80 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) 4.26 9.75 -12.51 2 4 0 51 339.464 4 ↓

Analogs

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Popular Name: 1-[(3S)-3-(4-bromophenyl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone 1-[(3S)-3-(4-bromophenyl)-5-(3,4…

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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) 5.02 10.9 -10.02 0 3 0 33 412.114 2 ↓

Parameters Provided:

ring.id = 2952
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 = 2952 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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