UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-phenyl-N-(thiazol-2-ylmethyl)-4,5-dihydrothiazol-2-amine (5R)-5-phenyl-N-(thiazol-2-ylmet…

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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) 2.04 6.21 -30.38 2 3 1 39 276.41 4 ↓
Hi High (pH 8-9.5) 2.04 5.26 -10.04 1 3 0 37 275.402 3 ↓
Hi High (pH 8-9.5) 2.04 6.13 -31.17 2 3 1 39 276.41 3 ↓

Analogs

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Popular Name: (5S)-5-phenyl-N-(thiazol-2-ylmethyl)-4,5-dihydrothiazol-2-amine (5S)-5-phenyl-N-(thiazol-2-ylmet…

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) 2.04 6.21 -30.57 2 3 1 39 276.41 4 ↓
Hi High (pH 8-9.5) 2.04 6.15 -31.11 2 3 1 39 276.41 3 ↓
Hi High (pH 8-9.5) 2.04 5.24 -10.22 1 3 0 37 275.402 3 ↓

Analogs

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Popular Name: (5S)-N-[(4-methylthiazol-2-yl)methyl]-5-phenyl-4,5-dihydrothiazol-2-amine (5S)-N-[(4-methylthiazol-2-yl)me…

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) 2.26 6.82 -30.7 2 3 1 39 290.437 4 ↓
Hi High (pH 8-9.5) 2.26 6.75 -31.26 2 3 1 39 290.437 3 ↓
Hi High (pH 8-9.5) 2.26 5.87 -10.44 1 3 0 37 289.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(4-methylthiazol-2-yl)methyl]-5-phenyl-4,5-dihydrothiazol-2-amine (5R)-N-[(4-methylthiazol-2-yl)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) 2.26 6.81 -30.47 2 3 1 39 290.437 4 ↓
Hi High (pH 8-9.5) 2.26 6.76 -31.32 2 3 1 39 290.437 3 ↓
Hi High (pH 8-9.5) 2.26 5.87 -10.35 1 3 0 37 289.429 3 ↓

Parameters Provided:

ring.id = 580924
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 = 580924 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580924&filter.purchasability=annotated

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