UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-[(E)-(6-hydroxy-1-oxo-tetralin-2-ylidene)methyl]phenyl]acetamide N-[4-[(E)-(6-hydroxy-1-oxo-tetra…

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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) 2.98 6.12 -14.35 2 4 0 66 307.349 2 ↓
Hi High (pH 8-9.5) 2.98 6.91 -52.76 1 4 -1 69 306.341 2 ↓

Analogs

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Popular Name: (2E)-2-[[2,5-bis(trifluoromethyl)phenyl]methylene]-6-methoxy-tetralin-1-one (2E)-2-[[2,5-bis(trifluoromethyl…

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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) 5.83 11.24 -8.63 0 2 0 26 400.318 4 ↓

Analogs

15776636
15776636
4472576
4472576

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Popular Name: (2E)-2-[(4-hydroxyphenyl)methylene]-6-methoxy-tetralin-1-one (2E)-2-[(4-hydroxyphenyl)methyle…

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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 6.49 -9.07 1 3 0 47 280.323 2 ↓

Analogs

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Popular Name: (2E)-6-hydroxy-2-[(4-hydroxyphenyl)methylene]tetralin-1-one (2E)-6-hydroxy-2-[(4-hydroxyphen…

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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) 3.28 4.35 -9.61 2 3 0 58 266.296 1 ↓

Analogs

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Popular Name: (2E)-2-[(4-dimethylaminophenyl)methylene]-6-hydroxy-tetralin-1-one (2E)-2-[(4-dimethylaminophenyl)m…

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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) 3.86 7.59 -9.34 1 3 0 41 293.366 2 ↓

Analogs

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Popular Name: (2E)-2-[(2-bromophenyl)methylene]-6-hydroxy-tetralin-1-one (2E)-2-[(2-bromophenyl)methylene…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 2400 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102178 Z102178 Liver Microsomes 2400 0.39 Functional ≤ 10μM

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) 4.34 7.79 -9.35 1 2 0 37 329.193 1 ↓

Analogs

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Popular Name: (2E)-2-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-6-methoxy-tetralin-1-one (2E)-2-[(4-hydroxy-3-methoxy-5-n…

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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) 3.75 7.88 -12.18 1 7 0 102 355.346 4 ↓
Mid Mid (pH 6-8) 3.75 8.95 -47.32 0 7 -1 104 354.338 4 ↓

Analogs

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Popular Name: (2E)-2-[(3-chloro-4-hydroxy-phenyl)methylene]tetralin-1-one (2E)-2-[(3-chloro-4-hydroxy-phen…

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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) 4.65 7.75 -9.28 1 2 0 37 284.742 1 ↓
Hi High (pH 8-9.5) 4.65 8.52 -41.29 0 2 -1 40 283.734 1 ↓

Analogs

6339684
6339684

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Popular Name: (2E)-2-[(2,4-difluorophenyl)methylene]tetralin-1-one (2E)-2-[(2,4-difluorophenyl)meth…

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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) 4.34 10.17 -9.16 0 1 0 17 270.278 1 ↓

Parameters Provided:

ring.id = 173073
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 = 173073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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