UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36640153
36640153

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Popular Name: 1-[1-[(2R)-3-carbazol-9-yl-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2R)-3-carbazol-9-yl-2-hyd…

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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) 3.23 9.42 -17.84 1 5 0 60 361.445 5 ↓

Analogs

36640152
36640152

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[(2S)-3-carbazol-9-yl-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2S)-3-carbazol-9-yl-2-hyd…

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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) 3.23 9.32 -17.12 1 5 0 60 361.445 5 ↓

Analogs

36640155
36640155

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Popular Name: 1-[1-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2R)-3-(3,6-dibromocarbazo…

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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) 4.80 10.65 -17.91 1 5 0 60 519.237 5 ↓

Analogs

36640154
36640154

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Popular Name: 1-[1-[(2S)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2S)-3-(3,6-dibromocarbazo…

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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) 4.80 10.55 -17.43 1 5 0 60 519.237 5 ↓

Analogs

36640159
36640159

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Popular Name: 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2R)-3-(3,6-dichlorocarbaz…

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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) 4.54 10.44 -18.11 1 5 0 60 430.335 5 ↓

Analogs

36640158
36640158

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Popular Name: 1-[1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxy-propyl]-3,5-dimethyl-pyrazol-4-yl]ethanone 1-[1-[(2S)-3-(3,6-dichlorocarbaz…

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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) 4.54 10.34 -17.65 1 5 0 60 430.335 5 ↓

Parameters Provided:

ring.id = 105614
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 = 105614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=105614&filter.purchasability=annotated

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