Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_jisgf863pat1buiis8i504s505, 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

35017565
35017565

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9S)-8-acetyl-9-(dimethylaminomethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-7,9-dih (2Z,9S)-8-acetyl-9-(dimethylamin…

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) -0.14 4.19 -62.33 2 9 0 115 417.441 5 ↓
Hi High (pH 8-9.5) -0.14 2.28 -51.56 1 9 -1 114 416.433 5 ↓
Mid Mid (pH 6-8) -0.14 3.62 -43.36 3 9 1 112 418.449 5 ↓

Analogs

35017564
35017564

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9R)-8-acetyl-9-(dimethylaminomethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-7,9-dih (2Z,9R)-8-acetyl-9-(dimethylamin…

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) -0.14 4.22 -62.47 2 9 0 115 417.441 5 ↓
Hi High (pH 8-9.5) -0.14 2.43 -51.75 1 9 -1 114 416.433 5 ↓
Mid Mid (pH 6-8) -0.14 3.58 -46.2 3 9 1 112 418.449 5 ↓

Analogs

35017573
35017573

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2Z,9S)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9S)-2-[[(4-fluorophenyl)…

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 1.15 -15.75 2 11 0 132 474.493 6 ↓
Mid Mid (pH 6-8) -1.27 1.79 -55.36 1 11 -1 134 473.485 6 ↓
Lo Low (pH 4.5-6) -1.27 3.57 -45.5 3 11 1 133 475.501 6 ↓

Analogs

35017571
35017571

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2Z,9R)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9R)-2-[[(4-fluorophenyl)…

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 1.22 -15.92 2 11 0 132 474.493 6 ↓
Mid Mid (pH 6-8) -1.27 1.83 -54.33 1 11 -1 134 473.485 6 ↓
Lo Low (pH 4.5-6) -1.27 3.2 -44.52 3 11 1 133 475.501 6 ↓

Analogs

35017577
35017577

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9S)-9-[[dimethylsulfamoyl(methyl)amino]methyl]-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylen (2Z,9S)-9-[[dimethylsulfamoyl(me…

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) -0.12 -0.34 -17.96 2 11 0 132 482.538 7 ↓
Mid Mid (pH 6-8) -0.12 0.29 -57.15 1 11 -1 134 481.53 7 ↓
Lo Low (pH 4.5-6) -0.12 1.35 -42.26 3 11 1 133 483.546 7 ↓

Analogs

35017575
35017575

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9R)-9-[[dimethylsulfamoyl(methyl)amino]methyl]-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylen (2Z,9R)-9-[[dimethylsulfamoyl(me…

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) -0.12 -0.11 -18.03 2 11 0 132 482.538 7 ↓
Mid Mid (pH 6-8) -0.12 0.51 -56.3 1 11 -1 134 481.53 7 ↓
Lo Low (pH 4.5-6) -0.12 1.59 -44.38 3 11 1 133 483.546 7 ↓

Analogs

35017581
35017581

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2Z,9S)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9S)-2-[[(4-fluorophenyl)…

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) -0.78 -0.33 -23.08 2 11 0 145 495.533 7 ↓
Mid Mid (pH 6-8) -0.78 0.29 -58.08 1 11 -1 148 494.525 7 ↓
Lo Low (pH 4.5-6) -0.78 1.36 -59.84 3 11 1 147 496.541 7 ↓

Analogs

35017579
35017579

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2Z,9R)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methyl-3,4-dioxo-7,9-dihydro-6H-py N-[[(2Z,9R)-2-[[(4-fluorophenyl)…

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) -0.78 -0.33 -27.73 2 11 0 145 495.533 7 ↓
Mid Mid (pH 6-8) -0.78 0.28 -69.88 1 11 -1 148 494.525 7 ↓
Lo Low (pH 4.5-6) -0.78 1.38 -60.59 3 11 1 147 496.541 7 ↓

Analogs

35017594
35017594

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9R)-9-(dimethylaminomethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methylsulfonyl (2Z,9R)-9-(dimethylaminomethyl)-…

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) -0.12 2.04 -70.15 2 10 0 132 453.496 6 ↓
Hi High (pH 8-9.5) -0.12 -0.14 -59.62 1 10 -1 131 452.488 6 ↓
Mid Mid (pH 6-8) -0.12 1.55 -45.11 3 10 1 130 454.504 6 ↓

Analogs

35017592
35017592

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9S)-9-(dimethylaminomethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-methylsulfonyl (2Z,9S)-9-(dimethylaminomethyl)-…

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) -0.12 2.15 -61.59 2 10 0 132 453.496 6 ↓
Hi High (pH 8-9.5) -0.12 0.44 -50.52 1 10 -1 131 452.488 6 ↓
Mid Mid (pH 6-8) -0.12 1.45 -42.51 3 10 1 130 454.504 6 ↓

Analogs

35017598
35017598
38453438
38453438

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9R)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-6,7,8,9-tetrahydropyrazino[1,2- (2Z,9R)-2-[[(4-fluorophenyl)meth…

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) 0.60 -0.23 -11.41 3 7 0 100 332.335 3 ↓
Mid Mid (pH 6-8) 0.60 0.39 -52.08 2 7 -1 103 331.327 3 ↓
Mid Mid (pH 6-8) 0.60 1.67 -75.49 3 7 0 107 332.335 3 ↓

Analogs

38453438
38453438
35017596
35017596

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9S)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-6,7,8,9-tetrahydropyrazino[1,2- (2Z,9S)-2-[[(4-fluorophenyl)meth…

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) 0.60 -0.27 -10.62 3 7 0 100 332.335 3 ↓
Mid Mid (pH 6-8) 0.60 1.67 -75.44 3 7 0 107 332.335 3 ↓
Mid Mid (pH 6-8) 0.60 1.05 -57.86 4 7 1 104 333.343 3 ↓

Analogs

35017602
35017602

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9R)-8-acetyl-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-7,9-dihydro-6H-pyrazin (2Z,9R)-8-acetyl-2-[[(4-fluoroph…

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) 0.21 1.98 -13.51 2 8 0 108 374.372 3 ↓
Mid Mid (pH 6-8) 0.21 2.6 -50.28 1 8 -1 111 373.364 3 ↓
Lo Low (pH 4.5-6) 0.21 3.7 -47.57 3 8 1 110 375.38 3 ↓

Analogs

35017600
35017600

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,9S)-8-acetyl-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-7,9-dihydro-6H-pyrazin (2Z,9S)-8-acetyl-2-[[(4-fluoroph…

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) 0.21 2 -13.69 2 8 0 108 374.372 3 ↓
Mid Mid (pH 6-8) 0.21 2.62 -50.63 1 8 -1 111 373.364 3 ↓
Lo Low (pH 4.5-6) 0.21 3.71 -47.29 3 8 1 110 375.38 3 ↓

Analogs

35017606
35017606

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z,9R)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-3,4-dioxo-7,9-dihydro-6H-pyr 2-[(2Z,9R)-2-[[(4-fluorophenyl)m…

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) -0.92 1.39 -16.07 2 10 0 128 431.424 4 ↓
Mid Mid (pH 6-8) -0.92 2.01 -50.26 1 10 -1 131 430.416 4 ↓
Lo Low (pH 4.5-6) -0.92 3.1 -46.88 3 10 1 130 432.432 4 ↓

Analogs

35017604
35017604

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2Z,9S)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9-methyl-3,4-dioxo-7,9-dihydro-6H-pyr 2-[(2Z,9S)-2-[[(4-fluorophenyl)m…

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) -0.92 1.36 -15.6 2 10 0 128 431.424 4 ↓
Mid Mid (pH 6-8) -0.92 1.98 -49.62 1 10 -1 131 430.416 4 ↓
Lo Low (pH 4.5-6) -0.92 3.07 -47.06 3 10 1 130 432.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[2-(dimethylamino)acetyl]-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-9,9-dimethyl-6, (2Z)-8-[2-(dimethylamino)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) 0.64 4.11 -53.31 3 9 1 112 432.476 5 ↓
Hi High (pH 8-9.5) 0.64 2.34 -51.88 1 9 -1 114 430.46 5 ↓
Mid Mid (pH 6-8) 0.64 4.73 -79.29 2 9 0 115 431.468 5 ↓

Parameters Provided:

ring.id = 15017
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 = 15017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15017&filter.purchasability=annotated

Embed Link to Results