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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-butyl-N-[3-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)prop-2-ynyl]butan- N-butyl-N-[3-(2,5,8,11,14-pentao…

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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) 3.94 14.13 -47.57 1 6 1 51 434.597 7 ↓
Hi High (pH 8-9.5) 3.94 11.99 -13.13 0 6 0 49 433.589 7 ↓

Analogs

3683719
3683719

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Popular Name: 1-[3-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-17-yl)prop-2-ynyl]piperidine 1-[3-(2,5,8,11,14-pentaoxabicycl…

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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) 1.97 9.87 -43.42 1 6 1 51 390.5 1 ↓
Hi High (pH 8-9.5) 1.97 7.61 -9.67 0 6 0 49 389.492 1 ↓

Analogs

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Popular Name: 2-bromo-6-methoxy-4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yliminomethyl) 2-bromo-6-methoxy-4-(2,5,8,11,14…

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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) 2.67 6.86 -18.57 1 8 0 88 496.354 3 ↓
Hi High (pH 8-9.5) 2.67 8.56 -53.15 0 8 -1 91 495.346 3 ↓
Mid Mid (pH 6-8) 2.67 5.52 -51.15 0 8 -1 91 495.346 3 ↓

Analogs

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Popular Name: 1-(2,4-dichlorophenyl)-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-17-yl)methan 1-(2,4-dichlorophenyl)-N-(2,5,8,…

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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) 3.65 7.91 -8.79 0 6 0 59 440.323 2 ↓

Analogs

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Popular Name: 2-hydroxy-5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yliminomethyl)benzoic 2-hydroxy-5-(2,5,8,11,14-pentaox…

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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) 2.27 7.64 -55.51 1 9 -1 119 430.433 3 ↓
Lo Low (pH 4.5-6) 2.28 5.22 -62.04 2 9 0 120 431.441 3 ↓
Lo Low (pH 4.5-6) 2.27 8.78 -67.9 2 9 0 120 431.441 3 ↓

Parameters Provided:

ring.id = 14318
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 = 14318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14318&filter.purchasability=annotated

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