UCSF
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Analogs

3861461
3861461

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Popular Name: Ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate monoperchlorate Ethyl 2-[6-(ethylamino)-3-(ethyl…

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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) 7.11 0.21 -15.51 1 5 0 64 442.559 7 ↓

Analogs

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Popular Name: [6-(diethylamino)-9-[2-(4,5-dihydrothiazol-2-yl)phenyl]xanthen-3-ylidene]-diethyl-ammonium [6-(diethylamino)-9-[2-(4,5-dihy…

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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) 3.44 16.06 -18.6 0 4 1 32 484.689 7 ↓
Mid Mid (pH 6-8) 3.44 16.48 -64.01 1 4 2 33 485.697 7 ↓
Lo Low (pH 4.5-6) 3.44 16.64 -34.94 2 4 0 35 486.705 7 ↓

Analogs

31302613
31302613
4521864
4521864

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Popular Name: 5(6)-TAMRA 5(6)-TAMRA

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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) 1.62 13.72 -83.57 0 7 0 98 429.452 5 ↓
Ref Reference (pH 7) 0.76 12.78 -74.81 0 7 -1 100 429.452 4 ↓

Parameters Provided:

ring.id = 102796
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 = 102796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102796&filter.purchasability=annotated

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