UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S,8S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine-1,2-diol (1R,2S,8S)-7-(hydroxymethyl)-2,3…

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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) -1.41 -3.05 -37.15 4 4 1 65 172.204 1 ↓

Analogs

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Popular Name: 520-68-3; 7-Angelyl-9-echimidinylretronecine; C10299; Echimidine 520-68-3; 7-Angelyl-9-echimidiny…

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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) 1.27 1.77 -10.31 3 8 0 117 397.468 9 ↓

Analogs

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Popular Name: heliosupine heliosupine

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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) 1.27 2.58 -10.03 3 8 0 117 397.468 9 ↓

Analogs

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Popular Name: 6224-43-7; C10336; Isolycopsamine 6224-43-7; C10336; Isolycopsamine

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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) 0.28 0.53 -39.7 4 6 1 91 300.375 6 ↓
Mid Mid (pH 6-8) 0.28 -2.15 -7 3 6 0 90 299.367 6 ↓

Analogs

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Popular Name: (+)-Latifoline; 6029-86-3; C10344; Latifoline (+)-Latifoline; 6029-86-3; C1034…

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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) 0.79 6.06 -10.9 1 8 0 102 393.436 7 ↓

Analogs

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Popular Name: 6029-84-1; 9-(+)-Trachelanthylheliotridine; C10378; Rinderine 6029-84-1; 9-(+)-Trachelanthylhe…

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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) 0.28 0.98 -38.67 4 6 1 91 300.375 6 ↓
Hi High (pH 8-9.5) 0.28 -1.74 -8.58 3 6 0 90 299.367 6 ↓

Analogs

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Popular Name: 7-Angelyl-9-(-)-viridiflorylretronecine; 74410-74-5; C10408; Symlandine 7-Angelyl-9-(-)-viridiflorylretr…

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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) 2.21 4.03 -8.21 2 7 0 96 381.469 9 ↓
Mid Mid (pH 6-8) 2.21 6.67 -42.47 3 7 1 98 382.477 9 ↓

Analogs

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Popular Name: triangularine triangularine

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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) 2.14 5.07 -8.48 1 6 0 76 335.4 8 ↓

Analogs

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Popular Name: [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl [(7R,8S)-7-hydroxy-4-methyl-5,6,…

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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) -3.08 5.56 -36.07 2 6 1 76 328.429 7 ↓
Hi High (pH 8-9.5) -3.08 6.1 -47.05 1 6 0 79 327.421 7 ↓

Analogs

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Popular Name: [(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl [(7R,8S)-7-hydroxy-4-methyl-5,6,…

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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) -3.08 5.07 -34.72 2 6 1 76 328.429 7 ↓
Hi High (pH 8-9.5) -3.08 5.61 -43.76 1 6 0 79 327.421 7 ↓

Parameters Provided:

ring.id = 137860
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 = 137860 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137860&filter.purchasability=annotated

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