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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: N-[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoro-phenyl]acetamide N-[4-[[(4-tert-butylphenyl)methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1500 0.30 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) 4.10 9.87 -13.81 3 4 0 53 387.524 8 ↓
Lo Low (pH 4.5-6) 4.14 9.46 -40.03 3 4 1 55 388.532 7 ↓

Analogs

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Popular Name: N-[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoro-phenyl]-2,2,2-trifluoro-acetami N-[4-[[(4-tert-butylphenyl)methy…

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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) 4.99 10.28 -10.77 3 4 0 53 441.494 9 ↓
Hi High (pH 8-9.5) 5.17 8.64 -39.09 2 4 -1 59 440.486 9 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.59 9.17 -11.7 3 5 0 62 403.523 9 ↓
Lo Low (pH 4.5-6) 4.63 8.83 -39.16 3 5 1 64 404.531 8 ↓

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) 5.19 10.12 -12.07 3 5 0 62 417.55 10 ↓
Lo Low (pH 4.5-6) 5.23 9.68 -39.6 3 5 1 64 418.558 9 ↓

Analogs

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Popular Name: N-[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoro-phenyl]-2-methoxy-acetamide N-[4-[[(4-tert-butylphenyl)methy…

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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) 4.05 9.95 -15.24 3 5 0 62 417.55 10 ↓
Lo Low (pH 4.5-6) 4.09 9.58 -42.15 3 5 1 64 418.558 9 ↓

Analogs

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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
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3600 0.26 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) 4.60 10.65 -14.73 3 5 0 62 417.55 11 ↓
Lo Low (pH 4.5-6) 4.64 10.31 -38.4 3 5 1 64 418.558 10 ↓

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) 4.98 11.59 -14.43 3 5 0 62 431.577 12 ↓
Lo Low (pH 4.5-6) 5.02 11.15 -38.51 3 5 1 64 432.585 11 ↓

Analogs

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Popular Name: 2-[[4-[[(4-tert-butylphenyl)methylcarbamothioylamino]methyl]-2-fluoro-phenyl]amino]acetic 2-[[4-[[(4-tert-butylphenyl)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) 3.08 10.57 -47.28 3 5 -1 76 402.515 10 ↓
Mid Mid (pH 6-8) 3.12 9.76 -51.64 3 5 -1 78 402.515 9 ↓
Lo Low (pH 4.5-6) 3.08 8.59 -15.32 4 5 0 73 403.523 10 ↓

Analogs

34367905
34367905

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Popular Name: N,N'-dibenzyl-N-isopropyl-1-sulfanyl-formamidine N,N'-dibenzyl-N-isopropyl-1-sulf…

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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) 4.04 11.33 -10.61 1 2 0 17 298.455 6 ↓
Ref Reference (pH 7) 4.00 12.38 -10.44 1 2 0 15 298.455 7 ↓

Analogs

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Popular Name: 3-[[4-(2-aminoethoxy)-3-methoxy-phenyl]methyl]-1-[(4-octoxyphenyl)methyl]thiourea 3-[[4-(2-aminoethoxy)-3-methoxy-…

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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) 5.05 11.05 -53.15 5 6 1 79 474.691 18 ↓

Parameters Provided:

ring.id = 221855
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 = 221855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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