UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dodecyl dodecyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 8 0.31 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 8 0.31 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) 7.29 19.41 -10.49 1 5 0 68 508.747 18 ↓
Lo Low (pH 4.5-6) 7.29 19.52 -48.22 2 5 1 70 509.755 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dodecyl dodecyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 8 0.31 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 8 0.31 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) 7.29 19.39 -10.64 1 5 0 68 508.747 18 ↓
Lo Low (pH 4.5-6) 7.29 19.71 -47.08 2 5 1 70 509.755 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dodecyl dodecyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 180 0.24 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 180 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) 8.56 21.33 -10.21 1 5 0 68 550.828 19 ↓
Lo Low (pH 4.5-6) 8.56 21.44 -48 2 5 1 70 551.836 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dodecyl dodecyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 180 0.24 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 180 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) 8.56 21.31 -10.35 1 5 0 68 550.828 19 ↓
Lo Low (pH 4.5-6) 8.56 21.63 -47 2 5 1 70 551.836 19 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-methylphenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide N-(3-chloro-4-methylphenyl)-2-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.78 -8.56 1 3 0 42 363.166 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3,5-dimethoxyphenyl)acetamide 2-[3-chloro-5-(trifluoromethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.68 1.45 -12.36 1 5 0 60 374.746 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide N-(3-bromophenyl)-2-[3-chloro-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.43 7.3 -8.37 1 3 0 42 393.59 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(5-fluoro-2-methylphenyl)acetamide 2-[3-chloro-5-(trifluoromethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.18 7.64 -11.89 1 3 0 42 346.711 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-iodo-2-[[2-(2-pyridyl)acetyl]amino]benzoic 5-iodo-2-[[2-(2-pyridyl)acetyl]a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.85 7.6 -44.97 1 5 -1 82 381.149 4 ↓
Mid Mid (pH 6-8) 2.85 7.75 -51.75 2 5 0 83 382.157 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dibromo-2-[[2-(2-pyridyl)acetyl]amino]benzoic 3,5-dibromo-2-[[2-(2-pyridyl)ace…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.31 7.83 -43.32 1 5 -1 82 413.045 4 ↓
Mid Mid (pH 6-8) 3.31 7.97 -47.9 2 5 0 83 414.053 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-[[2-(2-pyridyl)acetyl]amino]benzoic 3-bromo-2-[[2-(2-pyridyl)acetyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.55 7.22 -47.7 1 5 -1 82 334.149 4 ↓
Mid Mid (pH 6-8) 2.55 7.37 -50.24 2 5 0 83 335.157 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(2-aminoethoxy)phenyl]-2-(2-pyridyl)acetamide N-[3-(2-aminoethoxy)phenyl]-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.59 3.29 -49.76 4 5 1 79 272.328 6 ↓
Hi High (pH 8-9.5) 0.59 2.85 -18.25 3 5 0 77 271.32 6 ↓
Mid Mid (pH 6-8) 0.59 3.43 -86.78 5 5 2 80 273.336 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[[2-(2-pyridyl)acetyl]amino]benzoic 3-fluoro-4-[[2-(2-pyridyl)acetyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.75 6.24 -54.01 1 5 -1 82 273.243 4 ↓
Mid Mid (pH 6-8) 1.75 6.4 -70.52 2 5 0 83 274.251 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-chloro-4-[[2-(2-pyridyl)acetyl]amino]phenyl]propanamide N-[2-chloro-4-[[2-(2-pyridyl)ace…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 5.93 -16.61 2 5 0 71 317.776 5 ↓
Mid Mid (pH 6-8) 2.41 6.08 -41.08 3 5 1 72 318.784 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-methyl-3-[[2-(2-pyridyl)acetyl]amino]benzamide N-tert-butyl-2-methyl-3-[[2-(2-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.48 6.88 -14.54 2 5 0 71 325.412 5 ↓
Mid Mid (pH 6-8) 2.48 7.02 -39 3 5 1 72 326.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-hydroxy-4-methyl-phenyl)-2-(2-pyridyl)acetamide N-(2-hydroxy-4-methyl-phenyl)-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.91 3.52 -12.89 2 4 0 62 242.278 3 ↓
Mid Mid (pH 6-8) 1.91 3.67 -36.7 3 4 1 63 243.286 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-3-methoxy-phenyl)-2-(2-pyridyl)acetamide N-(4-amino-3-methoxy-phenyl)-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.22 2.88 -14.21 3 5 0 77 257.293 4 ↓
Mid Mid (pH 6-8) 1.22 3.02 -37.99 4 5 1 78 258.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(hydroxymethyl)phenyl]-2-(2-pyridyl)acetamide N-[2-(hydroxymethyl)phenyl]-2-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.04 3.21 -14.93 2 4 0 62 242.278 4 ↓
Mid Mid (pH 6-8) 1.04 3.35 -39.93 3 4 1 63 243.286 4 ↓

Analogs

259188
259188

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethynylphenyl)-2-(2-pyridyl)acetamide N-(3-ethynylphenyl)-2-(2-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.49 6.77 -16.94 1 3 0 42 236.274 3 ↓
Mid Mid (pH 6-8) 1.49 6.91 -39.56 2 3 1 43 237.282 3 ↓

Analogs

42802502
42802502

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-2-[[2-(2-pyridyl)acetyl]amino]benzoic 3,5-dichloro-2-[[2-(2-pyridyl)ac…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.05 7.6 -43.52 1 5 -1 82 324.143 4 ↓
Mid Mid (pH 6-8) 3.05 7.75 -47.8 2 5 0 83 325.151 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1S)-1-hydroxyethyl]phenyl]-2-(2-pyridyl)acetamide N-[2-[(1S)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.27 3.97 -14.48 2 4 0 62 256.305 4 ↓
Mid Mid (pH 6-8) 1.27 4.12 -38.51 3 4 1 63 257.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1R)-1-hydroxyethyl]phenyl]-2-(2-pyridyl)acetamide N-[2-[(1R)-1-hydroxyethyl]phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.27 4.04 -14.75 2 4 0 62 256.305 4 ↓
Mid Mid (pH 6-8) 1.27 4.18 -38.5 3 4 1 63 257.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-bromo-2-methoxy-phenyl)-2-(2-pyridyl)acetamide N-(5-bromo-2-methoxy-phenyl)-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.54 5.61 -13.25 1 4 0 51 321.174 4 ↓
Mid Mid (pH 6-8) 2.54 5.76 -36.19 2 4 1 52 322.182 4 ↓

Parameters Provided:

ring.id = 89341
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 = 89341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89341&filter.purchasability=annotated

Embed Link to Results