UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686541
44686541
44686543
44686543
44686546
44686546
44686548
44686548

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(R)-cyclopropyl(p-tolyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(R)-cyclopropyl(p-to…

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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) 4.04 9.16 -34.73 2 2 1 20 285.455 4 ↓
Lo Low (pH 4.5-6) 4.04 11.41 -110.63 3 2 2 21 286.463 4 ↓

Analogs

44686541
44686541
44686543
44686543
44686546
44686546
44686548
44686548

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(S)-cyclopropyl(p-tolyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(S)-cyclopropyl(p-to…

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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) 4.04 9.17 -33.78 2 2 1 20 285.455 4 ↓
Lo Low (pH 4.5-6) 4.04 11.43 -109.32 3 2 2 21 286.463 4 ↓

Analogs

44686541
44686541
44686543
44686543
44686546
44686546
44686548
44686548

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(R)-cyclopropyl(p-tolyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(R)-cyclopropyl(p-to…

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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) 4.04 8.9 -37.61 2 2 1 20 285.455 4 ↓
Lo Low (pH 4.5-6) 4.04 11.16 -108.16 3 2 2 21 286.463 4 ↓

Analogs

44686541
44686541
44686543
44686543
44686546
44686546
44686548
44686548
44687655
44687655

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(S)-cyclopropyl(p-tolyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(S)-cyclopropyl(p-to…

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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) 4.04 9.1 -37.04 2 2 1 20 285.455 4 ↓
Lo Low (pH 4.5-6) 4.04 11.36 -109.37 3 2 2 21 286.463 4 ↓

Analogs

44686724
44686724
44686727
44686727
44686730
44686730
44686732
44686732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(R)-(4-chlorophenyl)-cyclopropyl-methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(R)-(4-chlorophenyl)…

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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) 4.27 10.52 -33.19 2 2 1 16 305.873 4 ↓
Hi High (pH 8-9.5) 4.27 8.27 -2.19 1 2 0 15 304.865 4 ↓
Lo Low (pH 4.5-6) 4.27 11.49 -115.51 3 2 2 21 306.881 4 ↓

Analogs

44686724
44686724
44686727
44686727
44686730
44686730
44686732
44686732

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(S)-(4-chlorophenyl)-cyclopropyl-methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(S)-(4-chlorophenyl)…

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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) 4.27 10.34 -32.81 2 2 1 16 305.873 4 ↓
Hi High (pH 8-9.5) 4.27 8.1 -1.37 1 2 0 15 304.865 4 ↓
Lo Low (pH 4.5-6) 4.27 11.2 -116.76 3 2 2 21 306.881 4 ↓

Analogs

44686724
44686724
44686727
44686727
44686730
44686730
44686732
44686732

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(R)-(4-chlorophenyl)-cyclopropyl-methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(R)-(4-chlorophenyl)…

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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) 4.27 9.93 -35.03 2 2 1 16 305.873 4 ↓
Hi High (pH 8-9.5) 4.27 7.68 -1.67 1 2 0 15 304.865 4 ↓
Lo Low (pH 4.5-6) 4.27 11 -114 3 2 2 21 306.881 4 ↓

Analogs

44686724
44686724
44686727
44686727
44686730
44686730
44686732
44686732

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(S)-(4-chlorophenyl)-cyclopropyl-methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(S)-(4-chlorophenyl)…

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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) 4.27 10.3 -33.34 2 2 1 16 305.873 4 ↓
Hi High (pH 8-9.5) 4.27 8.05 -1.31 1 2 0 15 304.865 4 ↓
Lo Low (pH 4.5-6) 4.27 11.2 -115.21 3 2 2 21 306.881 4 ↓

Analogs

44687252
44687252
44687254
44687254
44687257
44687257
44687260
44687260

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(R)-cyclopropyl-(4-f…

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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) 3.76 8.76 -39.86 2 2 1 20 289.418 4 ↓
Lo Low (pH 4.5-6) 3.76 11.02 -116.67 3 2 2 21 290.426 4 ↓

Analogs

44687252
44687252
44687254
44687254
44687257
44687257
44687260
44687260

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-[(S)-cyclopropyl-(4-f…

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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) 3.76 8.52 -40.21 2 2 1 20 289.418 4 ↓
Lo Low (pH 4.5-6) 3.76 10.75 -117.92 3 2 2 21 290.426 4 ↓

Analogs

44687252
44687252
44687254
44687254
44687257
44687257
44687260
44687260

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(R)-cyclopropyl-(4-f…

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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) 3.76 8.29 -43.06 2 2 1 20 289.418 4 ↓
Lo Low (pH 4.5-6) 3.76 10.55 -115.03 3 2 2 21 290.426 4 ↓

Analogs

44687252
44687252
44687254
44687254
44687257
44687257
44687260
44687260

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-[(S)-cyclopropyl-(4-f…

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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) 3.76 8.48 -42.55 2 2 1 20 289.418 4 ↓
Lo Low (pH 4.5-6) 3.76 10.74 -116.34 3 2 2 21 290.426 4 ↓

Parameters Provided:

ring.id = 557745
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 = 557745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557745&filter.purchasability=annotated

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