UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017371
35017371
35017437
35017437
35017439
35017439

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Popular Name: 2-(3-nitrophenyl)ethyl 2-(3-nitrophenyl)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) 3.73 12.41 -41.48 1 9 -1 129 454.484 9 ↓
Mid Mid (pH 6-8) 4.48 13.51 -18.16 2 9 0 122 455.492 10 ↓

Analogs

35017437
35017437
35017439
35017439
35017369
35017369

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-nitrophenyl)ethyl 2-(3-nitrophenyl)ethyl

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) 3.73 12.41 -43.19 1 9 -1 129 454.484 9 ↓
Mid Mid (pH 6-8) 4.48 13.51 -19.87 2 9 0 122 455.492 10 ↓

Analogs

35017439
35017439
35017369
35017369
35017371
35017371

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4R)-6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-thioxo-3,4-dihydro-1H-pyrimidin-4-yl]methoxy 4-[[(4R)-6-methyl-5-[2-(3-nitrop…

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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) 3.63 12.98 -87.45 1 11 -2 169 497.485 10 ↓
Mid Mid (pH 6-8) 4.39 14.08 -57.14 2 11 -1 163 498.493 11 ↓

Analogs

35017369
35017369
35017371
35017371
35017437
35017437

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4S)-6-methyl-5-[2-(3-nitrophenyl)ethoxycarbonyl]-2-thioxo-3,4-dihydro-1H-pyrimidin-4-yl]methoxy 4-[[(4S)-6-methyl-5-[2-(3-nitrop…

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) 3.63 12.98 -89.27 1 11 -2 169 497.485 10 ↓
Mid Mid (pH 6-8) 4.39 14.08 -59.06 2 11 -1 163 498.493 11 ↓

Parameters Provided:

ring.id = 14957
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 = 14957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14957&filter.purchasability=annotated

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