UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(2-fluorobenzoyl)-4-(4-fl…

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) 1.32 7.88 -21.48 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.32 8.35 -61.63 2 8 1 93 521.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-fluorobenzoyl)-4-(4-fluorobenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(2-fluorobenzoyl)-4-(4-fl…

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) 1.32 7.66 -21.46 1 8 0 92 520.536 5 ↓
Lo Low (pH 4.5-6) 1.32 8.12 -61.65 2 8 1 93 521.544 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-fluorobenzoyl)-8-(2-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-4-(4-fluorobenzoyl)-8-(2-me…

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) 1.61 8.35 -19.79 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.61 8.82 -59.13 2 8 1 93 517.581 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(4-fluorobenzoyl)-8-(2-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-4-(4-fluorobenzoyl)-8-(2-me…

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) 1.61 8.45 -18.17 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.61 8.92 -58 2 8 1 93 517.581 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-benzoyl-8-(2-fluorobenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3S)-4-benzoyl-8-(2-fluorobenzoy…

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) 1.16 7.69 -22.31 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.16 8.16 -62.43 2 8 1 93 503.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-benzoyl-8-(2-fluorobenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (3R)-4-benzoyl-8-(2-fluorobenzoy…

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) 1.16 7.76 -22.23 1 8 0 92 502.546 5 ↓
Lo Low (pH 4.5-6) 1.16 8.23 -64.7 2 8 1 93 503.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(3-methylbenzoyl)-8-(4-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-4-(3-methylbenzoyl)-8-(4-me…

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) 1.92 9.01 -21.7 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.92 9.48 -62.23 2 8 1 93 513.618 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(3-methylbenzoyl)-8-(4-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-4-(3-methylbenzoyl)-8-(4-me…

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) 1.92 8.81 -19.03 1 8 0 92 512.61 5 ↓
Lo Low (pH 4.5-6) 1.92 9.28 -60.86 2 8 1 93 513.618 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(3-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3S)-8-(3-fluorobenzoyl)-4-(2-me…

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) 1.59 8.26 -20.96 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.59 8.73 -60.36 2 8 1 93 517.581 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(3-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(3-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-c (3R)-8-(3-fluorobenzoyl)-4-(2-me…

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) 1.59 8.35 -17.16 1 8 0 92 516.573 5 ↓
Lo Low (pH 4.5-6) 1.59 8.82 -56.53 2 8 1 93 517.581 5 ↓

Parameters Provided:

ring.id = 21004
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 = 21004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21004&filter.purchasability=annotated

Embed Link to Results