UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41161460
41161460
41161461
41161461
41161462
41161462
41161463
41161463

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(5-methyl-1H-1,2,…

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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) 1.23 4.69 -33.51 3 4 1 58 207.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(5-methyl-1H-1,2,…

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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) 1.23 4.44 -31.23 3 4 1 58 207.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(5-methyl-1H-1,2,…

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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) 1.23 4.45 -33.09 3 4 1 58 207.301 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(5-methyl-1H-1,2,…

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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) 1.23 4.33 -32.67 3 4 1 58 207.301 1 ↓

Analogs

41161460
41161460
41161461
41161461
41161462
41161462
41161463
41161463

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(5-ethyl-1H-1,2,4…

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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) 1.80 5.31 -33.09 3 4 1 58 221.328 2 ↓

Analogs

41161460
41161460
41161461
41161461
41161462
41161462
41161463
41161463

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(5-ethyl-1H-1,2,4…

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) 1.80 5.06 -30.91 3 4 1 58 221.328 2 ↓

Analogs

41161460
41161460
41161461
41161461
41161462
41161462
41161463
41161463

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(5-ethyl-1H-1,2,4…

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) 1.80 5.07 -32.68 3 4 1 58 221.328 2 ↓

Analogs

41161460
41161460
41161461
41161461
41161462
41161462
41161463
41161463

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(5-ethyl-1H-1,2,4…

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) 1.80 4.95 -32.4 3 4 1 58 221.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(1H-1,2,4-triazol…

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) 1.14 5 -34.05 3 4 1 58 193.274 1 ↓
Hi High (pH 8-9.5) 1.14 4.66 -33.9 2 4 0 56 192.266 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(1H-1,2,4-triazol…

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) 1.14 4.63 -32.17 3 4 1 58 193.274 1 ↓
Hi High (pH 8-9.5) 1.14 4.41 -28.68 2 4 0 56 192.266 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(1H-1,2,4-triazol…

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) 1.14 4.65 -33.84 3 4 1 58 193.274 1 ↓
Hi High (pH 8-9.5) 1.14 4.41 -31.79 2 4 0 56 192.266 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(1H-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(1H-1,2,4-triazol…

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) 1.14 4.52 -33.49 3 4 1 58 193.274 1 ↓
Hi High (pH 8-9.5) 1.14 4.32 -31.04 2 4 0 56 192.266 1 ↓

Parameters Provided:

ring.id = 21456
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 = 21456 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21456&filter.purchasability=annotated

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