Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_8vfphcdhiug67lq6cb3bus78e5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1S)-1-(2H-tetrazol-5-yl)ethyl]aniline 4-methyl-3-nitro-N-[(1S)-1-(2H-t…

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) 1.51 3.66 -37.37 1 8 -1 111 247.238 4 ↓
Lo Low (pH 4.5-6) 1.51 3.66 -10.83 2 8 0 112 248.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-(2H-tetrazol-5-yl)ethyl]aniline 4-methyl-3-nitro-N-[(1R)-1-(2H-t…

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) 1.51 3.66 -37.17 1 8 -1 111 247.238 4 ↓
Lo Low (pH 4.5-6) 1.51 3.66 -10.84 2 8 0 112 248.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-(1H-tetrazol-5-ylmethyl)aniline 4-methyl-3-nitro-N-(1H-tetrazol-…

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) 0.95 3.08 -36.87 1 8 -1 111 233.211 4 ↓
Lo Low (pH 4.5-6) 0.95 3.08 -11.34 2 8 0 112 234.219 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(2H-tetrazol…

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) 1.03 0.97 -36.79 3 6 -1 91 217.256 3 ↓
Lo Low (pH 4.5-6) 1.03 0.97 -6.04 4 6 0 93 218.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(2H-tetrazol…

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) 1.03 0.97 -36.8 3 6 -1 91 217.256 3 ↓
Lo Low (pH 4.5-6) 1.03 0.97 -6.1 4 6 0 93 218.264 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-(1H-tetrazol-5-ylmethyl)benzene-1,3-diamine 4-methyl-N1-(1H-tetrazol-5-ylmet…

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) 0.47 0.39 -36.3 3 6 -1 91 203.229 3 ↓
Lo Low (pH 4.5-6) 0.47 0.39 -6.5 4 6 0 93 204.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S)-1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-(2H-tetrazol-…

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) 0.54 1.17 -33.88 3 9 -1 137 248.226 4 ↓
Lo Low (pH 4.5-6) 0.54 1.17 -10.44 4 9 0 138 249.234 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R)-1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-(2H-tetrazol-…

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) 0.54 1.17 -33.92 3 9 -1 137 248.226 4 ↓
Lo Low (pH 4.5-6) 0.54 1.17 -10.45 4 9 0 138 249.234 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-(1H-tetrazol-5-ylmethyl)benzene-1,2-diamine 4-nitro-N1-(1H-tetrazol-5-ylmeth…

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) -0.02 0.6 -33.54 3 9 -1 137 234.199 4 ↓
Lo Low (pH 4.5-6) -0.02 0.6 -11.52 4 9 0 138 235.207 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-(2H-tetrazol…

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) 1.53 3.23 -37.73 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.23 -9.71 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-(2H-tetrazol…

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) 1.53 3.23 -37.76 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.23 -9.7 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(1H-tetrazol-5-ylmethylamino)benzonitrile 5-chloro-2-(1H-tetrazol-5-ylmeth…

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) 0.97 2.65 -37.22 1 6 -1 89 233.642 3 ↓
Lo Low (pH 4.5-6) 0.97 2.65 -9.78 2 6 0 90 234.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 2-chloro-6-[[(1S)-1-(2H-tetrazol…

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) 1.51 3.13 -40.66 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.51 3.13 -11.92 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 2-chloro-6-[[(1R)-1-(2H-tetrazol…

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) 1.51 3.13 -40.71 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.51 3.13 -11.93 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(1H-tetrazol-5-ylmethylamino)benzonitrile 2-chloro-6-(1H-tetrazol-5-ylmeth…

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) 0.95 2.55 -40.06 1 6 -1 89 233.642 3 ↓
Lo Low (pH 4.5-6) 0.95 2.55 -11.77 2 6 0 90 234.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 4-chloro-2-[[(1S)-1-(2H-tetrazol…

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) 1.53 3.23 -38 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.23 -8.4 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 4-chloro-2-[[(1R)-1-(2H-tetrazol…

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) 1.53 3.23 -38.03 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.23 -8.39 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(1H-tetrazol-5-ylmethylamino)benzonitrile 4-chloro-2-(1H-tetrazol-5-ylmeth…

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) 0.97 2.65 -37.41 1 6 -1 89 233.642 3 ↓
Lo Low (pH 4.5-6) 0.97 2.65 -8.54 2 6 0 90 234.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 3-chloro-4-[[(1S)-1-(2H-tetrazol…

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) 1.53 3.3 -35.32 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.3 -9.28 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[[(1R)-1-(2H-tetrazol-5-yl)ethyl]amino]benzonitrile 3-chloro-4-[[(1R)-1-(2H-tetrazol…

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) 1.53 3.3 -35.32 1 6 -1 89 247.669 3 ↓
Lo Low (pH 4.5-6) 1.53 3.29 -9.3 2 6 0 90 248.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(1H-tetrazol-5-ylmethylamino)benzonitrile 3-chloro-4-(1H-tetrazol-5-ylmeth…

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) 0.97 2.73 -34.84 1 6 -1 89 233.642 3 ↓
Lo Low (pH 4.5-6) 0.97 2.73 -9.81 2 6 0 90 234.65 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-chloro-N-[(1-propyltetrazol-5-yl)methyl]anilino]acetic 2-[3-chloro-N-[(1-propyltetrazol…

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) 0.79 8.03 -43.91 0 7 -1 87 308.749 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-N-[(1-propyltetrazol-5-yl)methyl]anilino]acetic 2-[4-chloro-N-[(1-propyltetrazol…

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) 0.81 8.03 -41.65 0 7 -1 87 308.749 7 ↓

Parameters Provided:

ring.id = 5883
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 = 5883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5883&filter.purchasability=annotated

Embed Link to Results