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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-(1,2-diphenylvinyl)phenoxy]-N,N-diethyl-propan-1-amine 3-[4-(1,2-diphenylvinyl)phenoxy]…

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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) 6.70 3.75 -36.53 1 2 1 13 386.559 10 ↓

Analogs

38159153
38159153
1533537
1533537

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Popular Name: 2-[4-[(E)-1-(4-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic 2-[4-[(E)-1-(4-hydroxyphenyl)-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) 4.80 12.12 -47.98 1 4 -1 70 373.428 7 ↓

Analogs

43443391
43443391

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 1100 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 1100 0.25 Binding ≤ 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) 8.61 17.04 -9.7 0 3 0 43 476.682 13 ↓

Analogs

38796096
38796096

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Popular Name: 1-[(Z)-1,2-diphenyldec-1-enyl]-4-methylsulfonyl-benzene 1-[(Z)-1,2-diphenyldec-1-enyl]-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 3100 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 3100 0.24 Binding ≤ 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) 7.93 16.35 -11.19 0 2 0 34 446.656 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TriphenylvinylphosphoniuMBroMide TriphenylvinylphosphoniuMBroMide

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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) 5.68 12.69 -4.13 0 0 0 0 288.33 3 ↓

Analogs

26503924
26503924
29571754
29571754
1530601
1530601

Draw Identity 99% 90% 80% 70%

Popular Name: Clomiphene citrate Clomiphene citrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 182 0.33 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 2 0.42 Binding ≤ 1μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 2 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 181.970086 0.33 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5 0.40 Binding ≤ 1μM
EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 2 0.42 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 2 0.42 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 181.970086 0.33 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 5 0.40 Binding ≤ 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) 6.53 16.33 -34.91 1 2 1 14 406.977 9 ↓
Hi High (pH 8-9.5) 6.53 13.83 -5.01 0 2 0 12 405.969 9 ↓

Analogs

14978643
14978643
32910311
32910311
33753670
33753670
1531018
1531018

Draw Identity 99% 90% 80% 70%

Popular Name: Toremifene Toremifene

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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) 6.06 16.43 -36.85 1 2 1 14 406.977 9 ↓
Hi High (pH 8-9.5) 6.06 13.9 -5.35 0 2 0 12 405.969 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011091 DNC011091

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 25 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 25.43 0.34 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 25.43 0.34 Binding ≤ 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) 2.83 18.52 -31.9 0 2 1 9 414.613 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-1-[4-[(1S)-1-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol 4-[(E)-1-[4-[(1S)-1-(dimethylami…

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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) 5.93 9.72 -5.99 1 3 0 33 387.523 7 ↓
Mid Mid (pH 6-8) 5.93 12.66 -37.34 2 3 1 34 388.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-1-[4-[(1R)-1-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol 4-[(E)-1-[4-[(1R)-1-(dimethylami…

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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) 5.93 9.7 -6 1 3 0 33 387.523 7 ↓
Mid Mid (pH 6-8) 5.93 12.6 -36.75 2 3 1 34 388.531 7 ↓

Analogs

60219621
60219621

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenyl]sulfanyloxy-2-oxo-ethyl]-2-hydroxy-butanedioic (2S)-2-[2-[4-[(Z)-2-chloro-1,2-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) 4.42 16.02 -137.17 1 7 -2 127 510.951 11 ↓
Lo Low (pH 4.5-6) 4.42 14.04 -67.8 2 7 -1 124 511.959 11 ↓

Analogs

60219605
60219605

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenyl]sulfanyloxy-2-oxo-ethyl]-2-hydroxy-butanedioic (2R)-2-[2-[4-[(Z)-2-chloro-1,2-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) 4.42 16.02 -137.57 1 7 -2 127 510.951 11 ↓
Lo Low (pH 4.5-6) 4.42 14.04 -67.62 2 7 -1 124 511.959 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(E)-2-chloro-1,2-diphenyl-vinyl]anilino]-triethyl-ammonium [4-[(E)-2-chloro-1,2-diphenyl-vi…

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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) 2.70 16.99 -32.45 1 2 1 12 405.993 8 ↓
Hi High (pH 8-9.5) 2.70 16.86 -10.65 0 2 0 14 404.985 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(E)-2-chloro-1,2-diphenyl-vinyl]phenyl]sulfanyl-triethyl-ammonium [4-[(E)-2-chloro-1,2-diphenyl-vi…

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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 17.84 -29.83 0 1 1 0 423.045 8 ↓

Analogs

60219640
60219640

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]anilino]oxy-2-oxo-ethyl]-2-hydroxy-butanedioic (2S)-2-[2-[4-[(Z)-2-chloro-1,2-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) 3.85 15.47 -134.63 2 8 -2 139 493.899 11 ↓
Lo Low (pH 4.5-6) 3.85 13.49 -65.89 3 8 -1 136 494.907 11 ↓

Analogs

60219634
60219634

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]anilino]oxy-2-oxo-ethyl]-2-hydroxy-butanedioic (2R)-2-[2-[4-[(Z)-2-chloro-1,2-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) 3.85 15.47 -135.6 2 8 -2 139 493.899 11 ↓
Lo Low (pH 4.5-6) 3.85 13.49 -66.37 3 8 -1 136 494.907 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[1-(3-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic 2-[4-[1-(3-hydroxyphenyl)-2-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1440 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1440 0.29 Binding ≤ 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) 4.78 0.99 -50.44 1 4 -1 69 373.428 7 ↓

Analogs

38215194
38215194

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Popular Name: 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]acetic 2-[3-[(E)-1-(4-hydroxyphenyl)-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) 4.78 11.14 -51.48 1 4 -1 70 373.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(Z)-1,2-bis(4-methoxyphenyl)vinyl]-2-bromo-3,4,5-trimethoxy-benzene 1-[(Z)-1,2-bis(4-methoxyphenyl)v…

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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) 6.27 11.11 -10.14 0 5 0 46 485.374 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-Bromophenyl)-1,1-diphenylethylene 2-(4-Bromophenyl)-1,1-diphenylet…

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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 13.43 -3.2 0 0 0 0 335.244 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2-diphenylprop-1-enylbenzene 1,2-diphenylprop-1-enylbenzene

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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) 5.47 13.53 -3.59 0 0 0 0 270.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(E)-1,2-diphenylprop-1-enyl]-2,4-dimethyl-benzene 1-[(E)-1,2-diphenylprop-1-enyl]-…

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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) 6.30 14.62 -3.57 0 0 0 0 298.429 3 ↓

Parameters Provided:

ring.id = 1448
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 = 1448 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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