UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2986188
2986188
33436566
33436566
33436567
33436567

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Popular Name: (5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)vinyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (5S)-3,3-dimethyl-5-[(E)-2-(2-ni…

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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) 6.40 1.48 -13.66 1 5 0 74 424.5 3 ↓

Analogs

33436566
33436566
33436567
33436567
2986186
2986186

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Popular Name: (5R)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)vinyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (5R)-3,3-dimethyl-5-[(E)-2-(2-ni…

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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) 6.40 1.55 -20.31 1 5 0 74 424.5 3 ↓

Analogs

16578024
16578024

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Popular Name: 2-[5-[(5S)-3,3-dimethyl-1-oxo-2,4,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-furyl]benzoic 2-[5-[(5S)-3,3-dimethyl-1-oxo-2,…

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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) 5.95 14.76 -75.64 1 5 -1 82 462.525 3 ↓

Analogs

16578021
16578021

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Popular Name: 2-[5-[(5R)-3,3-dimethyl-1-oxo-2,4,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-furyl]benzoic 2-[5-[(5R)-3,3-dimethyl-1-oxo-2,…

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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) 5.95 14.59 -69.33 1 5 -1 82 462.525 3 ↓

Analogs

16578030
16578030

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Popular Name: (5R)-3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (5R)-3,3-dimethyl-5-[3-(trifluor…

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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) 6.12 13.15 -11.58 1 2 0 29 421.462 2 ↓

Analogs

16578027
16578027

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Popular Name: (5S)-3,3-dimethyl-5-[3-(trifluoromethyl)phenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (5S)-3,3-dimethyl-5-[3-(trifluor…

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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) 6.12 13.41 -11.35 1 2 0 29 421.462 2 ↓

Parameters Provided:

ring.id = 244356
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 = 244356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=244356&filter.purchasability=annotated

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