UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-3-[[(2R)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxo-butyl] [(3S)-3-[[(2R)-2-benzyloxycarbon…

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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) 7.29 12.52 -19.29 3 9 0 131 615.51 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[[(2S)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxo-butyl] [(3S)-3-[[(2S)-2-benzyloxycarbon…

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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) 7.29 12.04 -18.71 3 9 0 131 615.51 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[[(2R)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxo-butyl] [(3R)-3-[[(2R)-2-benzyloxycarbon…

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) 7.29 12.04 -19.57 3 9 0 131 615.51 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[[(2S)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-4-(4-hydroxyphenyl)-2-oxo-butyl] [(3R)-3-[[(2S)-2-benzyloxycarbon…

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) 7.29 12.02 -19.2 3 9 0 131 615.51 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[[(2R)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-2-oxo-4-phenyl-butyl] [(3S)-3-[[(2R)-2-benzyloxycarbon…

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) 6.74 14.55 -17.19 2 8 0 111 566.601 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[[(2S)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-2-oxo-4-phenyl-butyl] [(3S)-3-[[(2S)-2-benzyloxycarbon…

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) 6.74 14.86 -16.65 2 8 0 111 566.601 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[[(2R)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-2-oxo-4-phenyl-butyl] [(3R)-3-[[(2R)-2-benzyloxycarbon…

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) 6.74 14.86 -17.1 2 8 0 111 566.601 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[[(2S)-2-benzyloxycarbonylamino-4-methyl-pentanoyl]amino]-2-oxo-4-phenyl-butyl] [(3R)-3-[[(2S)-2-benzyloxycarbon…

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) 6.74 14.04 -17.25 2 8 0 111 566.601 15 ↓

Parameters Provided:

ring.id = 11400
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 = 11400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11400&filter.purchasability=annotated

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