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

Analogs

13794357
13794357

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Popular Name: 4-[N-tert-butoxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-tert-butoxy-C-(1,1,4,4,7-pe…

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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) 7.50 4.36 -48.73 0 4 -1 62 420.573 5 ↓

Analogs

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Popular Name: 4-[N-hydroxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-hydroxy-C-(1,1,4,4,7-pentam…

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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) 6.04 9.9 -48.7 1 4 -1 73 364.465 3 ↓

Analogs

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Popular Name: 4-[C-(7-bromo-1,1,4,4-tetramethyl-tetralin-6-yl)-N-hydroxy-carbonimidoyl]benzoic 4-[C-(7-bromo-1,1,4,4-tetramethy…

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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 9.93 -49.59 1 4 -1 73 429.334 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[N-hydroxy-C-(1,1,4,4-tetramethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-hydroxy-C-(1,1,4,4-tetramet…

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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) 5.67 9.5 -48.93 1 4 -1 73 350.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[C-(1,1,4,4,7-pentamethyltetralin-6-yl)-N-propoxy-carbonimidoyl]benzoic 4-[C-(1,1,4,4,7-pentamethyltetra…

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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) 7.20 13.93 -48.23 0 4 -1 62 406.546 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[N-butoxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-butoxy-C-(1,1,4,4,7-pentame…

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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) 7.76 14.71 -48.1 0 4 -1 62 420.573 7 ↓

Analogs

27863351
27863351

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Popular Name: 4-[N-allyloxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-allyloxy-C-(1,1,4,4,7-penta…

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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) 6.96 13.71 -48.4 0 4 -1 62 404.53 6 ↓

Analogs

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Popular Name: 4-[N-(cyanomethoxy)-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-(cyanomethoxy)-C-(1,1,4,4,7…

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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) 6.10 12.9 -49.63 0 5 -1 86 403.502 5 ↓

Analogs

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Popular Name: 4-[N-(2-aminoethoxy)-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-(2-aminoethoxy)-C-(1,1,4,4,…

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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) 5.12 10.59 -81.25 3 5 0 89 408.542 6 ↓

Analogs

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Popular Name: 4-[N-(carboxymethyloxy)-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-(carboxymethyloxy)-C-(1,1,4…

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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) 5.56 12.81 -102.9 0 6 -2 102 421.493 6 ↓

Analogs

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Popular Name: 4-[N-ethoxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-ethoxy-C-(1,1,4,4,7-pentame…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.30 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.35 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 467 0.31 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.38 Functional ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 26 0.37 Binding ≤ 1μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 58 0.35 Binding ≤ 1μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 42 0.36 Binding ≤ 1μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 26 0.37 Binding ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 58 0.35 Binding ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 42 0.36 Binding ≤ 10μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 5 0.40 Functional ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 12 0.38 Functional ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 9 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) 6.69 13.28 -49.73 0 4 -1 62 392.519 5 ↓

Analogs

12404523
12404523

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[N-tert-butoxy-C-(1,1,4,4,7-pentamethyltetralin-6-yl)carbonimidoyl]benzoic 4-[N-tert-butoxy-C-(1,1,4,4,7-pe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 484 0.29 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 623 0.28 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 445 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 484 0.29 Binding ≤ 1μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 623 0.28 Binding ≤ 1μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 445 0.29 Binding ≤ 1μM
RXRA_HUMAN P19793 Retinoid X Receptor Alpha, Human 484 0.29 Binding ≤ 10μM
RXRB_HUMAN P28702 Retinoid X Receptor Beta, Human 623 0.28 Binding ≤ 10μM
RXRG_HUMAN P48443 Retinoid X Receptor Gamma, Human 445 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) 7.50 14.78 -50.08 0 4 -1 62 420.573 5 ↓

Parameters Provided:

ring.id = 102525
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 = 102525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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