UCSF
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Analogs

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Popular Name: 1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1R)-2-[(2-chlorophenyl)-d…

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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 9.58 -19.28 2 7 0 101 535.069 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1R)-2-[(2-chlorophenyl)-d…

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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 9.62 -19.31 2 7 0 101 535.069 6 ↓

Analogs

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Popular Name: 1-[4-[(1S)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-hydroxy-2-methyl-propan-1- 1-[4-[(1S)-2-[(2-chlorophenyl)-d…

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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 9.57 -19.45 2 7 0 101 535.069 6 ↓

Analogs

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Popular Name: (1R)-1-[4-[(1R)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-methyl-propane-1,2-di (1R)-1-[4-[(1R)-2-[(2-chlorophen…

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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) 3.39 7.94 -18.16 3 7 0 104 537.085 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-[(1S)-2-[(2-chlorophenyl)-dimethyl-BLAHyl]-1-hydroxy-ethyl]phenyl]-2-methyl-propane-1,2-di (1R)-1-[4-[(1S)-2-[(2-chlorophen…

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) 3.39 7.22 -18.45 3 7 0 104 537.085 6 ↓

Parameters Provided:

ring.id = 234991
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 = 234991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=234991&filter.purchasability=annotated

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