UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6096699
6096699

Draw Identity 99% 90% 80% 70%

Popular Name: Benzidol Benzidol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.19 -5.31 -12.11 2 5 0 67 298.342 6 ↓

Analogs

12503197
12503197
22056293
22056293

Draw Identity 99% 90% 80% 70%

Popular Name: Granisetron Granisetron

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.43 7.38 -39.3 2 5 1 51 313.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-indazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.90 9.08 -49.62 2 3 1 34 286.786 3 ↓
Hi High (pH 8-9.5) 3.90 7.9 -7.41 1 3 0 30 285.778 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-indazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.90 9.07 -48.85 2 3 1 34 286.786 3 ↓
Hi High (pH 8-9.5) 3.90 7.9 -8.39 1 3 0 30 285.778 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-indazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.28 9.92 -48.12 2 3 1 34 300.813 4 ↓
Hi High (pH 8-9.5) 4.28 8.83 -7.98 1 3 0 30 299.805 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-indazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.28 9.92 -47.42 2 3 1 34 300.813 4 ↓
Hi High (pH 8-9.5) 4.28 8.81 -7.08 1 3 0 30 299.805 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-chloro-4-indazol-1-yl-phenyl)ethanamine (1S)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 7.31 -55.55 3 3 1 45 272.759 2 ↓
Hi High (pH 8-9.5) 1.65 6.98 -8.6 2 3 0 44 271.751 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-chloro-4-indazol-1-yl-phenyl)ethanamine (1R)-1-(3-chloro-4-indazol-1-yl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 7.3 -54.66 3 3 1 45 272.759 2 ↓
Hi High (pH 8-9.5) 1.65 6.97 -8.15 2 3 0 44 271.751 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-indazol-1-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.04 9.22 -49.36 2 3 1 34 331.237 3 ↓
Hi High (pH 8-9.5) 4.04 8.05 -7.13 1 3 0 30 330.229 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-indazol-1-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.04 9.22 -48.57 2 3 1 34 331.237 3 ↓
Hi High (pH 8-9.5) 4.04 8.05 -8.04 1 3 0 30 330.229 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-indazol-1-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.41 10.08 -47.81 2 3 1 34 345.264 4 ↓
Hi High (pH 8-9.5) 4.41 8.98 -7.69 1 3 0 30 344.256 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-indazol-1-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.41 10.06 -47.11 2 3 1 34 345.264 4 ↓
Hi High (pH 8-9.5) 4.41 8.96 -6.79 1 3 0 30 344.256 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-4-indazol-1-yl-phenyl)ethanamine (1S)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 7.46 -55.17 3 3 1 45 317.21 2 ↓
Hi High (pH 8-9.5) 1.78 7.12 -8.3 2 3 0 44 316.202 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-indazol-1-yl-phenyl)ethanamine (1R)-1-(3-bromo-4-indazol-1-yl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 7.45 -54.4 3 3 1 45 317.21 2 ↓
Hi High (pH 8-9.5) 1.78 7.12 -7.89 2 3 0 44 316.202 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(cyclopropanecarbonyl)-1H-indazole-7-carbohydrazide N'-(cyclopropanecarbonyl)-1H-ind…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.72 2.61 -12.77 3 6 0 87 244.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(2-thienylmethyl)pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.03 5.7 -13.76 1 7 0 88 365.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(2-thienylmethyl)pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.03 5.7 -14.77 1 7 0 88 365.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-phenethyl-pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.54 7.34 -13.45 1 7 0 88 373.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-phenethyl-pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.54 7.35 -13.39 1 7 0 88 373.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[(2R)-2-phenylpropyl]pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 7.74 -12.42 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[(2S)-2-phenylpropyl]pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 7.73 -13.44 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[(2R)-2-phenylpropyl]pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 7.74 -12.31 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[(2S)-2-phenylpropyl]pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 7.75 -13.84 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[2-(m-tolyl)ethyl]pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 8.01 -13.45 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[2-(m-tolyl)ethyl]pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 8.02 -13.4 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[2-(p-tolyl)ethyl]pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 8.02 -13.49 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-[2-(p-tolyl)ethyl]pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 8.03 -13.46 1 7 0 88 387.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(3-phenylpropyl)pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.06 8.12 -13.81 1 7 0 88 387.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(3-phenylpropyl)pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.06 8.13 -14.33 1 7 0 88 387.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(o-tolylmethyl)pyrrolidin-2-one (4R)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.53 7.75 -13.18 1 7 0 88 373.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(o-tolylmethyl)pyrrolidin-2-one (4S)-4-[5-(1H-indazol-3-yl)-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.53 6.78 -13.76 1 7 0 88 373.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1S)-indan-1-yl]-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (4R)-1-[(1S)-indan-1-yl]-4-[5-(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.47 -13.36 1 7 0 88 385.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1R)-indan-1-yl]-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (4R)-1-[(1R)-indan-1-yl]-4-[5-(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.53 -14.37 1 7 0 88 385.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1S)-indan-1-yl]-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (4S)-1-[(1S)-indan-1-yl]-4-[5-(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.52 -13.25 1 7 0 88 385.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(1R)-indan-1-yl]-4-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (4S)-1-[(1R)-indan-1-yl]-4-[5-(1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.54 -13.89 1 7 0 88 385.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-1H-indazole-3-carboxamide N-[2-(5-bromo-2-thienyl)ethyl]-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.69 -4.69 -11.16 2 4 0 57 350.241 4 ↓

Analogs

6370690
6370690

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(5-fluoro-2-methoxy-phenyl)-2-oxo-ethyl] [2-(5-fluoro-2-methoxy-phenyl)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.99 8.7 -15.15 1 6 0 81 328.299 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(1H-indazol-6-yl)methanone [(3S)-3-hydroxypyrrolidin-1-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.06 0.71 -11.66 2 5 0 69 231.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(1H-indazol-6-yl)methanone [(3R)-3-hydroxypyrrolidin-1-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.06 0.81 -12.26 2 5 0 69 231.255 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl] [(3S,5S)-5-[2-[4-[[1-[(3-fluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.92 -17.93 2 9 0 97 555.639 6 ↓
Mid Mid (pH 6-8) 5.09 14.22 -58.34 3 9 1 102 556.647 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-methylsulfonylphenyl)ethyl]-1H-indazole-3-carboxamide N-[1-(4-methylsulfonylphenyl)eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 -5.89 -18 2 6 0 92 343.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-methylsulfonylphenyl)ethyl]-1H-indazole-3-carboxamide N-[1-(4-methylsulfonylphenyl)eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 -5.89 -17.67 2 6 0 92 343.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-N-methyl-1H-indazole-6-carboxamide N-(3-methoxypropyl)-N-methyl-1H-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.82 3.84 -13.31 1 5 0 58 247.298 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(3-methoxypropyl)-N-methyl-1H-indazole-3-carboxamide 5-amino-N-(3-methoxypropyl)-N-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.61 2.34 -13.33 3 6 0 84 262.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-indazol-3-yl-[4-(2-naphthylsulfonyl)piperazin-1-yl]methanone 1H-indazol-3-yl-[4-(2-naphthylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.29 7.62 -16.17 1 7 0 86 420.494 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-4-[4-(6-methoxy-1H-indazol-3-yl)piperazin-1-yl]butan-1-one 1-(4-fluorophenyl)-4-[4-(6-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.63 10.85 -54.11 2 6 1 63 397.474 7 ↓
Mid Mid (pH 6-8) 3.63 8.63 -12.83 1 6 0 61 396.466 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-1-yl]-1-methyl-2H-indazol-6-one 3-[4-[4-(4-fluorophenyl)-4-oxo-b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.16 9.99 -54.42 2 6 1 63 397.474 6 ↓
Mid Mid (pH 6-8) 3.16 7.77 -14.12 1 6 0 62 396.466 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[6-[(6,7-dimethoxy-4-quinolyl)oxy]-1-methyl-indazol-3-yl]benzamide 4-chloro-N-[6-[(6,7-dimethoxy-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 61 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 5 0.33 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 5 0.33 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 61 0.29 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.97 11.14 -49.22 2 8 1 89 489.939 6 ↓
Hi High (pH 8-9.5) 4.97 10.72 -19.13 1 8 0 88 488.931 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indazol-3-yl)-(4-cyclopropylpiperazin-1-yl)methanone (5-amino-1H-indazol-3-yl)-(4-cyc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.61 4.8 -40.16 4 6 1 79 286.359 2 ↓
Mid Mid (pH 6-8) 0.61 2.61 -10.83 3 6 0 78 285.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-1H-indazole-3-carboxamide 5-amino-N-ethyl-N-[[(3S)-tetrahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 3.66 -13.59 3 6 0 84 288.351 4 ↓

Parameters Provided:

ring.id = 65
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 = 65 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65&filter.purchasability=annotated

Embed Link to Results