UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39966553
39966553
39967809
39967809
39967812
39967812
3447919
3447919

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Popular Name: 7-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino-6-thiabicyclo[3.3.0]octa-7,9-diene- 7-[2-[(4-ethyl-5-phenyl-1,2,4-tr…

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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) 2.86 -3.57 -17.51 3 7 0 102 427.555 7 ↓

Analogs

39965520
39965520
39966184
39966184
39966397
39966397
39966398
39966398
39966399
39966399

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Popular Name: ethyl 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) 4.25 0.41 -15.74 1 7 0 86 456.593 9 ↓

Analogs

23358290
23358290

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Popular Name: ethyl 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) 4.07 11.9 -16.59 3 8 0 112 471.608 8 ↓

Analogs

23358287
23358287

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Popular Name: ethyl 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) 4.07 11.91 -16.57 3 8 0 112 471.608 8 ↓

Analogs

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Popular Name: 2-[[4-amino-5-(3-bromophenyl)-1,2,4-triazol-3-yl]thio]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thioph 2-[[4-amino-5-(3-bromophenyl)-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) 3.59 9.95 -14.1 3 7 0 110 475.397 5 ↓

Analogs

39973580
39973580
39973586
39973586
3361585
3361585
3447919
3447919

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Popular Name: 2-[[2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopen 2-[[2-[[4-allyl-5-(4-chloropheny…

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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) 3.81 9.01 -16.21 3 7 0 103 474.011 8 ↓

Analogs

39967809
39967809
39967812
39967812

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Popular Name: 2-[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cycl 2-[[2-[[5-(4-tert-butylphenyl)-4…

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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) 4.57 10.32 -16.77 3 7 0 103 483.663 8 ↓

Analogs

39966738
39966738
39966740
39966740
39967670
39967670
39973580
39973580
3361585
3361585

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Popular Name: 2-[[2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cycl 2-[[2-[[4-allyl-5-(4-tert-butylp…

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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) 4.84 10.81 -16.71 3 7 0 103 495.674 9 ↓

Parameters Provided:

ring.id = 4569
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 = 4569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4569&filter.purchasability=annotated

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