UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-acetyl-4-oxo-2-sulfanyl-3,9-diazaspiro[5.5]undec-1-ene-1,5-dicarbonitrile 9-acetyl-4-oxo-2-sulfanyl-3,9-di…

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) -0.85 1.4 -20.33 0 6 0 103 289.34 0 ↓
Lo Low (pH 4.5-6) -1.04 3.29 -17.97 1 6 0 97 290.348 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-acetyl-4-oxo-2-sulfanyl-3,9-diazaspiro[5.5]undec-1-ene-1,5-dicarbonitrile 9-acetyl-4-oxo-2-sulfanyl-3,9-di…

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) -0.85 1.5 -26.08 0 6 0 103 289.34 0 ↓
Lo Low (pH 4.5-6) -1.04 3.37 -21.01 1 6 0 97 290.348 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (3R,4R)-4-methyl-2-oxo-4-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) 1.50 3.52 -12.02 0 4 0 83 268.321 1 ↓
Lo Low (pH 4.5-6) 1.32 5.26 -9.91 1 4 0 77 269.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (3R,4S)-4-methyl-2-oxo-4-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) 1.50 3.73 -13.13 0 4 0 83 268.321 1 ↓
Lo Low (pH 4.5-6) 1.32 5.5 -11.85 1 4 0 77 269.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (3S,4R)-4-methyl-2-oxo-4-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) 1.50 3.68 -23.39 0 4 0 83 268.321 1 ↓
Lo Low (pH 4.5-6) 1.32 5.48 -14.46 1 4 0 77 269.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-methyl-2-oxo-4-phenyl-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (3S,4S)-4-methyl-2-oxo-4-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) 1.50 3.55 -20.75 0 4 0 83 268.321 1 ↓
Lo Low (pH 4.5-6) 1.32 5.34 -12.33 1 4 0 77 269.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-3,4-dihydropyridine-3-carboxamide (3R,4R)-6-amino-5-cyano-4-(2-flu…

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 2.78 -39.08 5 5 1 107 291.331 2 ↓
Mid Mid (pH 6-8) -0.02 2.37 -17.75 4 5 0 105 290.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-3,4-dihydropyridine-3-carboxamide (3R,4S)-6-amino-5-cyano-4-(2-flu…

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 2.6 -49.11 5 5 1 107 291.331 2 ↓
Mid Mid (pH 6-8) -0.02 2.19 -19.48 4 5 0 105 290.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-3,4-dihydropyridine-3-carboxamide (3S,4R)-6-amino-5-cyano-4-(2-flu…

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 2.06 -47.46 5 5 1 107 291.331 2 ↓
Mid Mid (pH 6-8) -0.02 1.66 -25.73 4 5 0 105 290.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanyl-3,4-dihydropyridine-3-carboxamide (3S,4S)-6-amino-5-cyano-4-(2-flu…

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 2.71 -47.28 5 5 1 107 291.331 2 ↓
Mid Mid (pH 6-8) -0.02 2.3 -24.91 4 5 0 105 290.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11S)-10-oxo-8-sulfanyl-9-azaspiro[5.5]undec-7-ene-7,11-dicarbonitrile (11S)-10-oxo-8-sulfanyl-9-azaspi…

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 2.74 -22.43 0 4 0 83 246.315 0 ↓
Mid Mid (pH 6-8) 1.08 4.54 -12.93 1 4 0 77 247.323 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile 9-methyl-4-oxo-2-sulfanyl-3-azas…

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 2.92 -12.58 0 4 0 83 260.342 0 ↓
Mid Mid (pH 6-8) 0.86 4.76 -11.18 1 4 0 77 261.35 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile 9-methyl-4-oxo-2-sulfanyl-3-azas…

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 3.35 -19.49 0 4 0 83 260.342 0 ↓
Mid Mid (pH 6-8) 0.86 5.13 -12.95 1 4 0 77 261.35 0 ↓

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) 0.23 2.25 -17.79 0 7 0 113 319.366 2 ↓
Lo Low (pH 4.5-6) 0.05 4.08 -16.73 1 7 0 106 320.374 2 ↓

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) 0.23 2.3 -25.49 0 7 0 113 319.366 2 ↓
Lo Low (pH 4.5-6) 0.05 4.12 -17.69 1 7 0 106 320.374 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-mercapto-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile 6-mercapto-4,4-dimethyl-2-oxo-1,…

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) 0.44 1.19 -13.56 0 4 0 83 206.25 0 ↓
Lo Low (pH 4.5-6) 0.25 2.96 -11.69 1 4 0 77 207.258 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-mercapto-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile 6-mercapto-4,4-dimethyl-2-oxo-1,…

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) 0.44 1.15 -23.17 0 4 0 83 206.25 0 ↓
Lo Low (pH 4.5-6) 0.25 2.95 -15.1 1 4 0 77 207.258 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11R)-8-amino-7-cyano-10-thioxo-9-azaspiro[5.5]undec-7-ene-11-carboxamide (11R)-8-amino-7-cyano-10-thioxo-…

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) 0.26 1.4 -28.62 5 5 0 107 265.362 1 ↓
Mid Mid (pH 6-8) 0.26 0.98 -26.59 4 5 0 105 264.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (11S)-8-amino-7-cyano-10-thioxo-9-azaspiro[5.5]undec-7-ene-11-carboxamide (11S)-8-amino-7-cyano-10-thioxo-…

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) 0.26 1.58 -27.29 5 5 0 107 265.362 1 ↓
Mid Mid (pH 6-8) 0.26 1.26 -18.69 4 5 0 105 264.354 1 ↓
Mid Mid (pH 6-8) 0.26 1.15 -26.61 4 5 0 105 264.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-thioxo-3,4-dihydro-1H-pyridine-3-carboxamide (3R,4R)-6-amino-5-cyano-4-(2,4-d…

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) 1.15 3.8 -18.08 5 5 0 107 342.231 2 ↓
Mid Mid (pH 6-8) 1.15 3.39 -17.23 4 5 0 105 341.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-thioxo-3,4-dihydro-1H-pyridine-3-carboxamide (3R,4S)-6-amino-5-cyano-4-(2,4-d…

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) 1.15 3.49 -20.46 5 5 0 107 342.231 2 ↓
Mid Mid (pH 6-8) 1.15 3.08 -17.93 4 5 0 105 341.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-thioxo-3,4-dihydro-1H-pyridine-3-carboxamide (3S,4R)-6-amino-5-cyano-4-(2,4-d…

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) 1.15 3.12 -26.89 5 5 0 107 342.231 2 ↓
Mid Mid (pH 6-8) 1.15 2.71 -25.18 4 5 0 105 341.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-thioxo-3,4-dihydro-1H-pyridine-3-carboxamide (3S,4S)-6-amino-5-cyano-4-(2,4-d…

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) 1.15 3.62 -25.37 5 5 0 107 342.231 2 ↓
Mid Mid (pH 6-8) 1.15 3.2 -24.04 4 5 0 105 341.223 2 ↓

Parameters Provided:

ring.id = 159494
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 = 159494 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=159494&filter.purchasability=annotated

Embed Link to Results