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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17022600
17022600

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Popular Name: (2Z)-6-methoxy-2-(3-pyridylmethylene)tetralin-1-one (2Z)-6-methoxy-2-(3-pyridylmethy…

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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) 2.88 7.75 -10.31 0 3 0 39 265.312 2 ↓
Lo Low (pH 4.5-6) 2.88 8.03 -36.66 1 3 1 40 266.32 2 ↓

Analogs

17022603
17022603

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Popular Name: (2E)-6-chloro-2-(2-pyridylmethylene)tetralin-1-one (2E)-6-chloro-2-(2-pyridylmethyl…

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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) 3.56 9.64 -7.09 0 2 0 30 269.731 1 ↓
Lo Low (pH 4.5-6) 3.56 9.58 -38.31 1 2 1 31 270.739 1 ↓

Analogs

17022605
17022605

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Popular Name: (2Z)-6-chloro-2-(4-pyridylmethylene)tetralin-1-one (2Z)-6-chloro-2-(4-pyridylmethyl…

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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 8.94 -9.68 0 2 0 30 269.731 1 ↓
Lo Low (pH 4.5-6) 3.63 9.22 -34.16 1 2 1 31 270.739 1 ↓

Analogs

20827196
20827196

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Popular Name: 2-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]-3,4-dihydro-1(2H)-naphthalenone 2-[4-methoxy-3-(4-morpholinylmet…

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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) 3.89 8.9 -10.33 0 4 0 39 363.457 4 ↓
Lo Low (pH 4.5-6) 3.89 11.18 -38.72 1 4 1 40 364.465 4 ↓

Analogs

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Popular Name: (2E)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylene)tetralin-1-one (2E)-2-(2,3-dihydro-1,4-benzodio…

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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) 3.76 9.25 -11.81 0 3 0 36 292.334 1 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-N-[4-[(Z)-(1-oxotetralin-2-ylidene)methyl]thiazol-2-yl]acetamide N-(4-fluorophenyl)-N-[4-[(Z)-(1-…

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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) 4.70 11.98 -13.45 0 4 0 50 392.455 3 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-N-[4-[(E)-(1-oxotetralin-2-ylidene)methyl]thiazol-2-yl]acetamide N-(4-fluorophenyl)-N-[4-[(E)-(1-…

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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) 4.70 12.22 -11.56 0 4 0 50 392.455 3 ↓

Analogs

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Popular Name: (2E)-2-[[1-(2-chloroethyl)pyrazol-4-yl]methylene]tetralin-1-one (2E)-2-[[1-(2-chloroethyl)pyrazo…

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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) 3.06 9.23 -10.63 0 3 0 35 286.762 3 ↓

Analogs

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Popular Name: (2E)-2-[[1-(2-chloroethyl)pyrazol-4-yl]methylene]-6-methoxy-tetralin-1-one (2E)-2-[[1-(2-chloroethyl)pyrazo…

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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) 3.10 8.55 -10.86 0 4 0 44 316.788 4 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(2-chloro-6,7-dimethoxy-3-quinolyl)methylene]-5-methoxy-tetralin-1-one (2E)-2-[(2-chloro-6,7-dimethoxy-…

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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) 4.66 9.44 -12.66 0 5 0 58 409.869 4 ↓

Analogs

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Popular Name: (2Z)-2-[(3-tert-butyl-1H-pyrazol-4-yl)methylene]tetralin-1-one (2Z)-2-[(3-tert-butyl-1H-pyrazol…

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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 8.9 -9.85 1 3 0 46 280.371 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)-6-hydroxy-2-[(2-phenylphenyl)methylene]tetralin-1-one (2E)-6-hydroxy-2-[(2-phenylpheny…

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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) 5.32 10.65 -9.78 1 2 0 37 326.395 2 ↓

Analogs

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

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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) 5.55 10.65 -9.46 1 2 0 37 326.395 2 ↓

Analogs

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Popular Name: 4-(3,4-dichlorophenyl)-2-[(E)-(dimethylamino)methylidene]-3,4-dihydro-1(2H)-naphthalenone 4-(3,4-dichlorophenyl)-2-[(E)-(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) 4.54 2.11 -6.97 0 2 0 20 346.257 2 ↓

Analogs

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Popular Name: (2E)-2-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzylidene]tetralin-1-one (2E)-2-[4-methoxy-3-[(2,4,6-tric…

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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) 7.79 1.98 -10.13 0 3 0 35 473.783 5 ↓

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: ethyl 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) 2.74 7.53 -47.95 0 5 -1 76 289.307 4 ↓
Ref Reference (pH 7) 3.19 8.25 -47.81 0 5 -1 76 289.307 5 ↓
Lo Low (pH 4.5-6) 2.16 8.08 -8.97 0 5 0 70 290.315 5 ↓

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 = 133135
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 = 133135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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