UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2182032
2182032
19872583
19872583
9246683
9246683

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Popular Name: 4-[3-(carboxymethylsulfanyl)-1-(4-chlorophenyl)imino-2,4-diazaspiro[4.4]non-2-en-4-yl]benzoic 4-[3-(carboxymethylsulfanyl)-1-(…

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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) 5.26 14.1 -110.09 2 7 0 111 457.939 6 ↓
Mid Mid (pH 6-8) 5.26 12.05 -84.52 1 7 -1 110 456.931 6 ↓
Mid Mid (pH 6-8) 5.26 12.94 -92.44 1 7 -1 110 456.931 6 ↓

Analogs

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Popular Name: 2-[[(1E)-1-(4-chlorophenyl)imino-4-(p-tolyl)-2,4-diazaspiro[4.5]dec-2-en-3-yl]sulfanyl]acetic 2-[[(1E)-1-(4-chlorophenyl)imino…

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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) 6.31 13.98 -50.01 0 5 -1 68 440.976 5 ↓
Mid Mid (pH 6-8) 6.31 12.02 -48.02 1 5 0 70 441.984 5 ↓
Mid Mid (pH 6-8) 6.31 13.46 -56.75 1 5 0 70 441.984 5 ↓

Analogs

6548569
6548569

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Popular Name: 2-[[(1E)-1-(4-chlorophenyl)imino-4-phenyl-2,4-diazaspiro[4.5]dec-2-en-3-yl]sulfanyl]acetic 2-[[(1E)-1-(4-chlorophenyl)imino…

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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) 5.86 13.3 -50.01 0 5 -1 68 426.949 5 ↓
Mid Mid (pH 6-8) 5.86 11.36 -48.02 1 5 0 70 427.957 5 ↓
Mid Mid (pH 6-8) 5.86 12.8 -56.78 1 5 0 70 427.957 5 ↓

Analogs

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Popular Name: 2-[[4-(carbamoylmethyl)-1-(2,6-dimethylphenyl)imino-2,4-diazaspiro[4.4]non-2-en-3-yl]sulfanyl]acetic 2-[[4-(carbamoylmethyl)-1-(2,6-d…

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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) 2.51 6.98 -55.41 2 7 -1 111 387.485 6 ↓
Lo Low (pH 4.5-6) 2.51 7.41 -39.73 3 7 0 113 388.493 6 ↓

Parameters Provided:

ring.id = 23990
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 = 23990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23990&filter.purchasability=annotated

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