UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38600401
38600401
38600404
38600404
38600407
38600407

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,5aR,11aS,12S,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-9-nitro-3,11-dioxo-4a,5,5a,6,1 (4S,4aS,5aR,11aS,12S,12aS)-4-(di…

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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) -0.98 3.94 -149.23 5 12 -1 214 460.419 3 ↓
Hi High (pH 8-9.5) -0.98 1.98 -159.19 4 12 -2 213 459.411 3 ↓
Mid Mid (pH 6-8) -0.98 2.82 -82.34 6 12 0 211 461.427 3 ↓

Analogs

38600404
38600404
38600407
38600407
38600399
38600399

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,5aR,11aS,12S,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-9-nitro-3,11-dioxo-4a,5,5a,6,1 (4S,4aR,5aR,11aS,12S,12aS)-4-(di…

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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) -0.98 3.45 -109.61 5 12 -1 214 460.419 3 ↓
Hi High (pH 8-9.5) -0.98 1.89 -112.72 4 12 -2 213 459.411 3 ↓
Mid Mid (pH 6-8) -0.98 2.35 -65.03 6 12 0 211 461.427 3 ↓

Analogs

38600407
38600407
38600399
38600399
38600401
38600401

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,5aS,11aS,12S,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-9-nitro-3,11-dioxo-4a,5,5a,6,1 (4S,4aS,5aS,11aS,12S,12aS)-4-(di…

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) -0.98 3.49 -115.66 5 12 -1 214 460.419 3 ↓
Hi High (pH 8-9.5) -0.98 1.55 -113.21 4 12 -2 213 459.411 3 ↓
Mid Mid (pH 6-8) -0.98 2.4 -77.19 6 12 0 211 461.427 3 ↓

Analogs

38600399
38600399
38600401
38600401

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,5aS,11aS,12S,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-9-nitro-3,11-dioxo-4a,5,5a,6,1 (4S,4aR,5aS,11aS,12S,12aS)-4-(di…

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) -0.98 3.68 -117.91 5 12 -1 214 460.419 3 ↓
Hi High (pH 8-9.5) -0.98 2.12 -120.22 4 12 -2 213 459.411 3 ↓
Mid Mid (pH 6-8) -0.98 2.59 -74.59 6 12 0 211 461.427 3 ↓

Parameters Provided:

ring.id = 597212
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 = 597212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=597212&filter.purchasability=annotated

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