UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36158786
36158786
36159113
36159113
36159117
36159117

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-isobutyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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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) 3.37 9.61 -55.69 3 6 1 80 442.605 10 ↓
Hi High (pH 8-9.5) 3.82 7.34 -53.95 2 6 0 83 441.597 10 ↓
Hi High (pH 8-9.5) 3.37 8.33 -15.55 2 6 0 78 441.597 10 ↓

Analogs

36159113
36159113
36159117
36159117
36158783
36158783

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-isobutyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

Find On: PubMed — Wikipedia — Google

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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) 3.37 9.29 -55.32 3 6 1 80 442.605 10 ↓
Hi High (pH 8-9.5) 3.82 7.4 -44.86 2 6 0 83 441.597 10 ↓
Hi High (pH 8-9.5) 3.37 8.54 -16.06 2 6 0 78 441.597 10 ↓

Analogs

36158944
36158944

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-isopropyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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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) 2.92 9.11 -55.01 3 6 1 80 428.578 9 ↓
Hi High (pH 8-9.5) 3.38 6.2 -52.5 2 6 0 83 427.57 9 ↓

Analogs

36158941
36158941

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-isopropyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

Find On: PubMed — Wikipedia — Google

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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) 2.92 8.73 -54.96 3 6 1 80 428.578 9 ↓
Hi High (pH 8-9.5) 3.38 6.08 -52.18 2 6 0 83 427.57 9 ↓

Analogs

36158989
36158989
36159113
36159113
36159117
36159117
35744435
35744435
35744438
35744438

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-ethyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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) 2.62 8.86 -56.31 3 6 1 80 414.551 9 ↓
Hi High (pH 8-9.5) 3.08 6.08 -51.62 2 6 0 83 413.543 9 ↓

Analogs

36159113
36159113
36159117
36159117
35744435
35744435
35744438
35744438
36158985
36158985

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-ethyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

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) 2.62 8.63 -53.8 3 6 1 80 414.551 9 ↓
Hi High (pH 8-9.5) 3.08 5.98 -46.01 2 6 0 83 413.543 9 ↓

Analogs

36159117
36159117
36159154
36159154
36159158
36159158
35744435
35744435
35744438
35744438

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-propyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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) 3.12 9.59 -57.22 3 6 1 80 428.578 10 ↓
Hi High (pH 8-9.5) 3.58 6.83 -51.9 2 6 0 83 427.57 10 ↓

Analogs

36159154
36159154
36159158
36159158
35744435
35744435
35744438
35744438
36158783
36158783

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-propyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

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) 3.12 9.36 -54.53 3 6 1 80 428.578 10 ↓
Hi High (pH 8-9.5) 3.58 6.72 -45.51 2 6 0 83 427.57 10 ↓

Analogs

36159158
36159158
36159113
36159113
36159117
36159117

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-isopentyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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) 3.90 10.86 -58.17 3 6 1 80 456.632 11 ↓
Hi High (pH 8-9.5) 4.36 8.11 -52.05 2 6 0 83 455.624 11 ↓

Analogs

36159154
36159154
36159113
36159113
36159117
36159117

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-isopentyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

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) 3.90 10.65 -56.23 3 6 1 80 456.632 11 ↓
Hi High (pH 8-9.5) 4.36 8.23 -45.19 2 6 0 83 455.624 11 ↓

Parameters Provided:

ring.id = 76911
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 = 76911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76911&filter.purchasability=annotated

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