Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_s6hin96omq6qc7cgqtjcv8d2e3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(2-chlorobenzoyl)-4-(furan-2-carbonyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-8-(2-chlorobenzoyl)-4-(fura…

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) 1.35 7.53 -20.86 1 9 0 105 508.962 5 ↓
Lo Low (pH 4.5-6) 1.35 7.99 -59.38 2 9 1 106 509.97 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(2-chlorobenzoyl)-4-(furan-2-carbonyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-8-(2-chlorobenzoyl)-4-(fura…

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) 1.35 7.57 -19.59 1 9 0 105 508.962 5 ↓
Lo Low (pH 4.5-6) 1.35 8.03 -58.67 2 9 1 106 509.97 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(furan-2-carbonyl)-8-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(furan-2-carbonyl)-8-(4-m…

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) 1.17 7.65 -20.17 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.17 8.11 -58.85 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(furan-2-carbonyl)-8-(4-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(furan-2-carbonyl)-8-(4-m…

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) 1.17 7.7 -18.95 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.17 8.16 -58.14 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(furan-2-carbonyl)-8-(2-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(furan-2-carbonyl)-8-(2-m…

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) 1.12 7.75 -19.49 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.12 8.2 -57.56 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(furan-2-carbonyl)-8-(2-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(furan-2-carbonyl)-8-(2-m…

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) 1.12 7.75 -18.44 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.12 8.2 -57.35 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-8-(3-chlorobenzoyl)-4-(furan-2-carbonyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-8-(3-chlorobenzoyl)-4-(fura…

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) 1.38 7.51 -18.49 1 9 0 105 508.962 5 ↓
Lo Low (pH 4.5-6) 1.38 7.97 -57.44 2 9 1 106 509.97 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-8-(3-chlorobenzoyl)-4-(furan-2-carbonyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-8-(3-chlorobenzoyl)-4-(fura…

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) 1.38 7.53 -18.59 1 9 0 105 508.962 5 ↓
Lo Low (pH 4.5-6) 1.38 7.99 -58.01 2 9 1 106 509.97 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(furan-2-carbonyl)-8-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3S)-4-(furan-2-carbonyl)-8-(3-m…

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) 1.15 7.64 -20.5 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.15 8.1 -59.1 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(furan-2-carbonyl)-8-(3-methylbenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3- (3R)-4-(furan-2-carbonyl)-8-(3-m…

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) 1.15 7.67 -19.29 1 9 0 105 488.544 5 ↓
Lo Low (pH 4.5-6) 1.15 8.13 -58.46 2 9 1 106 489.552 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(furan-2-carbonyl)-8-(3-methoxybenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3 (3S)-4-(furan-2-carbonyl)-8-(3-m…

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) 0.75 6.27 -20.59 1 10 0 114 504.543 6 ↓
Lo Low (pH 4.5-6) 0.75 6.72 -58.88 2 10 1 115 505.551 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4-(furan-2-carbonyl)-8-(3-methoxybenzoyl)-N-(4-pyridylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3 (3R)-4-(furan-2-carbonyl)-8-(3-m…

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) 0.75 6.31 -19.94 1 10 0 114 504.543 6 ↓
Lo Low (pH 4.5-6) 0.75 6.77 -58.59 2 10 1 115 505.551 6 ↓

Parameters Provided:

ring.id = 21116
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 = 21116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21116&filter.purchasability=annotated

Embed Link to Results