UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3S)-3-[[(1R)-indan-1-yl]amino]i…

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) 2.52 6.86 -36.84 3 3 1 46 265.336 2 ↓
Mid Mid (pH 6-8) 2.52 5.44 -7.41 2 3 0 41 264.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3S)-3-[[(1S)-indan-1-yl]amino]i…

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) 2.52 6.68 -34.35 3 3 1 46 265.336 2 ↓
Mid Mid (pH 6-8) 2.52 5.57 -7.33 2 3 0 41 264.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-bromo-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3S)-5-bromo-3-[[(1R)-indan-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) 3.30 7.48 -38.56 3 3 1 46 344.232 2 ↓
Mid Mid (pH 6-8) 3.30 6.13 -7.28 2 3 0 41 343.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-bromo-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3S)-5-bromo-3-[[(1S)-indan-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) 3.30 7.3 -35.89 3 3 1 46 344.232 2 ↓
Mid Mid (pH 6-8) 3.30 6.21 -6.88 2 3 0 41 343.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-indan-1-yl]amino]-5-methyl-indolin-2-one (3S)-3-[[(1R)-indan-1-yl]amino]-…

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) 2.94 7.44 -35.91 3 3 1 46 279.363 2 ↓
Mid Mid (pH 6-8) 2.94 6.17 -7.96 2 3 0 41 278.355 2 ↓

Analogs

36976940
36976940
36976942
36976942

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-indan-1-yl]amino]-5-methyl-indolin-2-one (3S)-3-[[(1S)-indan-1-yl]amino]-…

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) 2.94 7.49 -37.73 3 3 1 46 279.363 2 ↓
Mid Mid (pH 6-8) 2.94 6.31 -9.52 2 3 0 41 278.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-fluoro-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3R)-6-fluoro-3-[[(1R)-indan-1-y…

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) 2.66 6.89 -43.4 3 3 1 46 283.326 2 ↓
Mid Mid (pH 6-8) 2.66 5.72 -9.84 2 3 0 41 282.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-fluoro-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3R)-6-fluoro-3-[[(1S)-indan-1-y…

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) 2.66 6.83 -41.06 3 3 1 46 283.326 2 ↓
Mid Mid (pH 6-8) 2.66 5.58 -7.36 2 3 0 41 282.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-bromo-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3S)-4-bromo-3-[[(1R)-indan-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) 3.28 7.52 -30.35 3 3 1 46 344.232 2 ↓
Hi High (pH 8-9.5) 3.46 5.49 -22.87 2 3 0 52 343.224 2 ↓
Mid Mid (pH 6-8) 3.28 6.1 -8.07 2 3 0 41 343.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-bromo-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3S)-4-bromo-3-[[(1S)-indan-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) 3.28 7.34 -29.59 3 3 1 46 344.232 2 ↓
Hi High (pH 8-9.5) 3.46 5.6 -21.51 2 3 0 52 343.224 2 ↓
Mid Mid (pH 6-8) 3.28 6.14 -7.59 2 3 0 41 343.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-chloro-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3S)-5-chloro-3-[[(1R)-indan-1-y…

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) 3.17 7.38 -38.57 3 3 1 46 299.781 2 ↓
Mid Mid (pH 6-8) 3.17 6.02 -7.43 2 3 0 41 298.773 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-chloro-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3S)-5-chloro-3-[[(1S)-indan-1-y…

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) 3.17 7.2 -35.85 3 3 1 46 299.781 2 ↓
Mid Mid (pH 6-8) 3.17 6.1 -7.02 2 3 0 41 298.773 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-fluoro-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3S)-5-fluoro-3-[[(1R)-indan-1-y…

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) 2.66 6.92 -39.27 3 3 1 46 283.326 2 ↓
Mid Mid (pH 6-8) 2.66 5.56 -8.03 2 3 0 41 282.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-fluoro-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3S)-5-fluoro-3-[[(1S)-indan-1-y…

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) 2.66 6.74 -36.52 3 3 1 46 283.326 2 ↓
Mid Mid (pH 6-8) 2.66 5.64 -7.48 2 3 0 41 282.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-bromo-3-[[(1R)-indan-1-yl]amino]indolin-2-one (3R)-6-bromo-3-[[(1R)-indan-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) 3.30 7.44 -42.78 3 3 1 46 344.232 2 ↓
Hi High (pH 8-9.5) 3.49 5.67 -29.96 2 3 0 52 343.224 2 ↓
Mid Mid (pH 6-8) 3.30 6.26 -9.38 2 3 0 41 343.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-bromo-3-[[(1S)-indan-1-yl]amino]indolin-2-one (3R)-6-bromo-3-[[(1S)-indan-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) 3.30 7.38 -40.51 3 3 1 46 344.232 2 ↓
Hi High (pH 8-9.5) 3.49 5.48 -30.68 2 3 0 52 343.224 2 ↓
Mid Mid (pH 6-8) 3.30 6.13 -6.92 2 3 0 41 343.224 2 ↓

Parameters Provided:

ring.id = 25916
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 = 25916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25916&filter.purchasability=annotated

Embed Link to Results