UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-benzylpiperazin-1-yl)-2-chloro-6-methyl-pyrimidine 4-(4-benzylpiperazin-1-yl)-2-chl…

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) 2.97 7.76 -6.87 0 4 0 32 302.809 3 ↓
Mid Mid (pH 6-8) 2.97 10 -44.99 1 4 1 33 303.817 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-benzylpiperazino)-6-chloro-2-methylpyrimidine 4-(4-benzylpiperazino)-6-chloro-…

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) 2.64 7.77 -5.37 0 4 0 32 302.809 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(6-isopropyl-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methyl]benzene-1,2-diol 4-[[4-(6-isopropyl-2-methyl-pyri…

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) 2.14 4.86 -30.98 3 6 1 74 343.451 4 ↓
Mid Mid (pH 6-8) 2.14 4.26 -10.56 2 6 0 73 342.443 4 ↓
Lo Low (pH 4.5-6) 2.14 7.1 -94.27 4 6 2 75 344.459 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(3-vinylphenyl)methyl]piperazin-1-yl]pyrimidin-2-amine 4-[4-[(3-vinylphenyl)methyl]pipe…

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) 2.16 7.82 -7.02 2 5 0 58 295.39 4 ↓
Mid Mid (pH 6-8) 2.16 10.53 -89.76 4 5 2 61 297.406 4 ↓
Mid Mid (pH 6-8) 2.16 10.4 -97.92 4 5 2 61 297.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methoxy-pyrimidine 4-[4-[(2,5-dimethoxyphenyl)methy…

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) 1.97 4.67 -8.12 0 7 0 60 344.415 6 ↓
Mid Mid (pH 6-8) 1.97 6.9 -39.94 1 7 1 61 345.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl [2-nitro(phenylsulfonyl)anilino]acetate methyl [2-nitro(phenylsulfonyl)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) 2.86 10.05 -42.44 5 6 1 86 341.483 4 ↓
Mid Mid (pH 6-8) 2.86 8.2 -27.14 5 6 1 86 341.483 4 ↓
Mid Mid (pH 6-8) 2.86 7.83 -6.99 4 6 0 84 340.475 4 ↓

Analogs

41527822
41527822

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-benzylpiperazin-1-yl)-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-(4-benzylpiperazin-1-yl)-6-met…

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) 2.15 11 -41.05 1 5 1 57 326.449 4 ↓
Mid Mid (pH 6-8) 2.15 8.77 -6.67 0 5 0 56 325.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylsulfanyl-6-[4-(o-tolylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile 4-methylsulfanyl-6-[4-(o-tolylme…

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 11.67 -40.4 1 5 1 57 340.476 4 ↓
Mid Mid (pH 6-8) 2.55 9.8 -6.49 0 5 0 56 339.468 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylsulfanyl-6-[4-(m-tolylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile 4-methylsulfanyl-6-[4-(m-tolylme…

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) 2.58 11.67 -41.16 1 5 1 57 340.476 4 ↓
Mid Mid (pH 6-8) 2.58 9.45 -6.65 0 5 0 56 339.468 4 ↓

Analogs

41527684
41527684

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methylsulfanyl-6-[4-(p-tolylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile 4-methylsulfanyl-6-[4-(p-tolylme…

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) 2.60 11.67 -41.09 1 5 1 57 340.476 4 ↓
Mid Mid (pH 6-8) 2.60 9.46 -6.63 0 5 0 56 339.468 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-[4-[(2-fluorophenyl)methyl]pip…

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 11.07 -39.31 1 5 1 57 344.439 4 ↓
Mid Mid (pH 6-8) 2.27 8.85 -8.2 0 5 0 56 343.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-[4-[(3-fluorophenyl)methyl]pip…

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 11.07 -45.58 1 5 1 57 344.439 4 ↓
Mid Mid (pH 6-8) 2.29 8.84 -7.97 0 5 0 56 343.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-[4-[(4-fluorophenyl)methyl]pip…

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 11.07 -47.02 1 5 1 57 344.439 4 ↓
Mid Mid (pH 6-8) 2.31 8.84 -7.57 0 5 0 56 343.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-[4-[(2-chlorophenyl)methyl]pip…

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) 2.78 11.48 -38.18 1 5 1 57 360.894 4 ↓
Mid Mid (pH 6-8) 2.78 9.24 -7.18 0 5 0 56 359.886 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methylsulfanyl-pyrimidine-5-carbonitrile 4-[4-[(4-chlorophenyl)methyl]pip…

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) 2.83 11.52 -45.92 1 5 1 57 360.894 4 ↓
Mid Mid (pH 6-8) 2.83 9.29 -6.94 0 5 0 56 359.886 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-Benzyl-1-piperazinyl)-6-chloropyrimidine 4-(4-Benzyl-1-piperazinyl)-6-chl…

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 10.03 -44.15 1 4 1 33 289.79 3 ↓
Mid Mid (pH 6-8) 2.55 7.82 -5.17 0 4 0 32 288.782 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]methyl]-2,4,6-trimethyl-phenyl]ethanone 1-[3-[[4-(2,6-diaminopyrimidin-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) 2.19 9.66 -50.38 5 7 1 103 369.493 4 ↓
Mid Mid (pH 6-8) 2.19 7.84 -33.98 5 7 1 103 369.493 4 ↓
Mid Mid (pH 6-8) 2.19 7.48 -11.45 4 7 0 101 368.485 4 ↓

Parameters Provided:

ring.id = 23246
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 = 23246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23246&filter.purchasability=annotated

Embed Link to Results