UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 5.63 11.86 -18.43 2 7 0 83 518.561 7 ↓
Mid Mid (pH 6-8) 5.63 12.28 -34.57 3 7 1 85 519.569 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 5.63 11.76 -20.25 2 7 0 83 518.561 7 ↓
Mid Mid (pH 6-8) 5.63 12.16 -35.44 3 7 1 85 519.569 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(3-bromophenyl)-5,6-dihydro-4H…

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) 3.15 6.46 -9.12 1 2 0 24 271.183 1 ↓
Lo Low (pH 4.5-6) 3.15 6.9 -27.78 2 2 1 26 272.191 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(3-ethylphenyl)-5,6-dihydro-4H…

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) 3.25 7.26 -9.17 1 2 0 24 220.341 2 ↓
Mid Mid (pH 6-8) 3.25 7.71 -24.81 2 2 1 26 221.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(3-fluoro-4-methyl-phenyl)-5,6…

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) 2.90 6.55 -10.18 1 2 0 24 224.304 1 ↓
Lo Low (pH 4.5-6) 2.90 6.99 -28.43 2 2 1 26 225.312 2 ↓

Analogs

61866006
61866006

Draw Identity 99% 90% 80% 70%

Popular Name: [(2Z)-2-(3-chloro-4-methyl-phenyl)imino-1,3-thiazinan-3-yl]-(2-furyl)methanone [(2Z)-2-(3-chloro-4-methyl-pheny…

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) 3.95 9.33 -10.39 0 4 0 46 334.828 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-[(2Z)-2-(2-isopropylphenyl)imino1,3-thiazinane-3-carbonyl]-7-methyl-1,8-naphthyridin-4-one 1-ethyl-3-[(2Z)-2-(2-isopropylph…

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) 3.46 14.41 -19.47 0 6 0 68 448.592 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-4-[(2Z)-2-phenylimino1,3-thiazinane-3-carbonyl]phthalazin-1-one 2-butyl-4-[(2Z)-2-phenylimino1,3…

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) 4.63 11.62 -13.54 0 6 0 68 420.538 5 ↓

Analogs

61866001
61866001

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-3-phenyl-isoxazol-4-yl)-[(2Z)-2-phenylimino-1,3-thiazinan-3-yl]methanone (5-methyl-3-phenyl-isoxazol-4-yl…

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) 3.48 11.78 -13.19 0 5 0 59 377.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-4-[(2Z)-2-phenylimino1,3-thiazinane-3-carbonyl]phthalazin-1-one 2-ethyl-4-[(2Z)-2-phenylimino1,3…

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) 3.57 9.89 -15.89 0 6 0 68 392.484 3 ↓

Analogs

61956422
61956422

Draw Identity 99% 90% 80% 70%

Popular Name: 2-furyl-[(2Z)-2-phenylimino-1,3-thiazinan-3-yl]methanone 2-furyl-[(2Z)-2-phenylimino-1,3-…

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) 2.90 8.23 -10.71 0 4 0 46 286.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2Z)-2-phenylimino1,3-thiazinane-3-carbonyl]-2-propyl-phthalazin-1-one 4-[(2Z)-2-phenylimino1,3-thiazin…

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) 4.07 10.84 -13.63 0 6 0 68 406.511 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2Z)-2-(2,5-dimethoxyphenyl)imino1,3-thiazinane-3-carbonyl]phenyl]pyrrolidine-2,5-dione 1-[4-[(2Z)-2-(2,5-dimethoxypheny…

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) 1.43 8.58 -22.36 0 8 0 89 453.52 5 ↓
Ref Reference (pH 7) 3.28 4.4 -15.32 2 8 0 97 453.52 5 ↓
Hi High (pH 8-9.5) 3.28 5.17 -58.66 1 8 -1 99 452.512 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2Z)-2-(4-ethoxyphenyl)imino1,3-thiazinane-3-carbonyl]-2-methyl-phthalazin-1-one 4-[(2Z)-2-(4-ethoxyphenyl)imino1…

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) 3.62 9.62 -15.83 0 7 0 77 422.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2Z)-2-(3-chloro-4-methyl-phenyl)imino1,3-thiazinane-3-carbonyl]-2-(4-pyridylmethyl)isoindoline-1 5-[(2Z)-2-(3-chloro-4-methyl-phe…

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) 4.09 11.88 -12.06 0 7 0 85 504.999 4 ↓
Ref Reference (pH 7) 4.09 11.68 -11.52 0 7 0 85 504.999 4 ↓
Lo Low (pH 4.5-6) 4.09 12.09 -38.15 1 7 1 86 506.007 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 7.14 16.23 -8.42 0 4 0 42 480.765 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-chloro-3-pyridyl)methyl]-1,3-thiazinan-2-imine 3-[(6-chloro-3-pyridyl)methyl]-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 14 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 14 0.73 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 14 0.73 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) 1.85 5.36 -34.94 2 3 1 42 242.755 2 ↓
Hi High (pH 8-9.5) 1.85 5.41 -7.93 1 3 0 40 241.747 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2Z)-2-(3-chloro-4-methyl-phenyl)imino-1,3-thiazinan-3-yl]-3-(1H-indol-3-yl)propan-1-one 1-[(2Z)-2-(3-chloro-4-methyl-phe…

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) 5.46 12.68 -10.1 1 4 0 48 411.958 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[2-fluoro-5-(trifluoromethyl)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) 3.35 6.92 -7.05 1 2 0 24 278.274 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-morpholinophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(4-morpholinophenyl)-5,6-dihyd…

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) 2.31 5.6 -7.72 1 4 0 37 277.393 2 ↓
Mid Mid (pH 6-8) 2.31 5.57 -28.81 2 4 1 38 278.401 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-N-methyl-acetamide 2-(5,6-dihydro-4H-1,3-thiazin-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) 0.27 0.68 -31.9 3 4 1 55 188.276 2 ↓
Hi High (pH 8-9.5) 0.27 0.65 -30.03 3 4 1 55 188.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-N,N-dimethyl-acetamide 2-(5,6-dihydro-4H-1,3-thiazin-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) -0.42 2.59 -31.85 2 4 1 46 202.303 2 ↓
Hi High (pH 8-9.5) -0.42 2.59 -29.78 2 4 1 46 202.303 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-propylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(4-propylphenyl)-5,6-dihydro-4…

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) 3.67 7.9 -6.04 1 2 0 24 234.368 3 ↓
Mid Mid (pH 6-8) 3.67 7.82 -26.68 2 2 1 26 235.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methoxy-phenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine N-(3-fluoro-4-methoxy-phenyl)-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) 2.51 5.04 -8.83 1 3 0 34 240.303 2 ↓
Mid Mid (pH 6-8) 2.51 4.97 -32.21 2 3 1 35 241.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(methoxymethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[3-(methoxymethyl)phenyl]-5,6-…

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) 2.29 5.39 -7.86 1 3 0 34 236.34 3 ↓
Mid Mid (pH 6-8) 2.29 5.3 -28.1 2 3 1 35 237.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(methoxymethyl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[2-(methoxymethyl)phenyl]-5,6-…

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) 2.27 5.68 -6.74 1 3 0 34 236.34 3 ↓
Mid Mid (pH 6-8) 2.27 5.4 -29.73 2 3 1 35 237.348 4 ↓

Parameters Provided:

ring.id = 15301
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 = 15301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15301&filter.purchasability=annotated

Embed Link to Results