UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1-methylindolin-5-yl)methylamino]-2-phenyl-ethanol (2R)-2-[(1-methylindolin-5-yl)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) 2.52 6.87 -40.16 3 3 1 40 283.395 5 ↓
Hi High (pH 8-9.5) 2.52 5.75 -6.14 2 3 0 35 282.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(1-methylindolin-5-yl)methylamino]-2-phenyl-ethanol (2S)-2-[(1-methylindolin-5-yl)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) 2.52 6.85 -40.1 3 3 1 40 283.395 5 ↓
Hi High (pH 8-9.5) 2.52 5.64 -5.95 2 3 0 35 282.387 5 ↓

Analogs

42782085
42782085

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(indolin-5-ylmethyl)propan-2-amine N-benzyl-N-(indolin-5-ylmethyl)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) 3.64 9.76 -35.33 2 2 1 16 281.423 5 ↓

Analogs

42782027
42782027
44881289
44881289

Draw Identity 99% 90% 80% 70%

Popular Name: N-(indolin-5-ylmethyl)-N-methyl-1-phenyl-methanamine N-(indolin-5-ylmethyl)-N-methyl-…

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) 2.97 9.18 -37.83 2 2 1 16 253.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(indolin-5-ylmethyl)-N-methyl-1-(p-tolyl)methanamine N-(indolin-5-ylmethyl)-N-methyl-…

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) 3.41 9.86 -37.84 2 2 1 16 267.396 4 ↓

Analogs

44881289
44881289

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluorophenyl)-N-(indolin-5-ylmethyl)-N-methyl-methanamine 1-(3-fluorophenyl)-N-(indolin-5-…

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) 3.11 9.25 -42.16 2 2 1 16 271.359 4 ↓
Hi High (pH 8-9.5) 3.11 6.91 -5.04 1 2 0 15 270.351 4 ↓

Analogs

42782027
42782027
44881289
44881289

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-(indolin-5-ylmethyl)ethanamine N-benzyl-N-(indolin-5-ylmethyl)e…

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 9.86 -34.65 2 2 1 16 267.396 5 ↓

Parameters Provided:

ring.id = 330785
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 = 330785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=330785&filter.purchasability=annotated

Embed Link to Results