UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-(3-chloro-1H-pyridazin-6-ylidene)-3-methoxy-cyclohexa-2,4-dien-1-one (6Z)-6-(3-chloro-1H-pyridazin-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) 2.65 3.69 -22.05 1 4 0 55 236.658 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-3-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-4-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,5 (4Z)-3-[(2S)-3-(tert-butylamino)…

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) 2.98 3.46 -67.76 4 6 1 92 352.842 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-3-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]-4-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,5 (4Z)-3-[(2R)-3-(tert-butylamino)…

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) 2.98 3.43 -68.03 4 6 1 92 352.842 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-3-allyloxy-6-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,4-dien-1-one (6Z)-3-allyloxy-6-(3-chloro-1H-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) 3.30 5.2 -21.91 1 4 0 55 262.696 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6E)-4-bromo-6-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,4-dien-1-one (6E)-4-bromo-6-(3-chloro-1H-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) 3.40 4.89 -13.13 1 3 0 46 285.528 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4Z)-4-(3-chloro-1H-pyridazin-6-ylidene)-3-oxo-cyclohexa-1,5-dien-1-yl] [(4Z)-4-(3-chloro-1H-pyridazin-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) 2.88 6.32 -24.67 1 6 0 81 294.694 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-(3-chloro-1H-pyridazin-6-ylidene)-3-fluoro-cyclohexa-2,4-dien-1-one (6Z)-6-(3-chloro-1H-pyridazin-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) 2.76 4.47 -23.04 1 3 0 46 224.622 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-hydrazinopyridazin-3-yl)-4-methylphenol 2-(6-hydrazinopyridazin-3-yl)-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) 1.61 3.26 -26.32 4 5 0 84 216.244 1 ↓
Hi High (pH 8-9.5) 1.61 2.92 -28.11 4 5 0 87 216.244 1 ↓
Hi High (pH 8-9.5) 1.61 3.12 -39.49 3 5 -1 86 215.236 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5,6-dimethyl-3-(methylamino)-5H-indeno[1,2-c]pyridazin-9-ol (5S)-5,6-dimethyl-3-(methylamino…

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) 2.26 5.13 -27.9 2 4 0 58 241.294 1 ↓
Hi High (pH 8-9.5) 2.26 4.02 -40.41 1 4 -1 60 240.286 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5,6-dimethyl-3-(methylamino)-5H-indeno[1,2-c]pyridazin-9-ol (5R)-5,6-dimethyl-3-(methylamino…

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) 2.26 5.14 -27.9 2 4 0 58 241.294 1 ↓
Hi High (pH 8-9.5) 2.26 4.03 -40.41 1 4 -1 60 240.286 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5,6-dimethyl-3-(propylamino)-5H-indeno[1,2-c]pyridazin-9-ol (5S)-5,6-dimethyl-3-(propylamino…

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) 3.13 6.68 -27.04 2 4 0 58 269.348 3 ↓
Hi High (pH 8-9.5) 3.13 5.7 -41.06 1 4 -1 60 268.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5,6-dimethyl-3-(propylamino)-5H-indeno[1,2-c]pyridazin-9-ol (5R)-5,6-dimethyl-3-(propylamino…

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) 3.13 6.68 -27.04 2 4 0 58 269.348 3 ↓
Hi High (pH 8-9.5) 3.13 5.7 -41.04 1 4 -1 60 268.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-hydrazino-5,6-dimethyl-5H-indeno[1,2-c]pyridazin-9-ol (5S)-3-hydrazino-5,6-dimethyl-5H…

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) 1.64 3.88 -29.43 4 5 0 84 242.282 1 ↓
Hi High (pH 8-9.5) 1.64 3.74 -40.85 3 5 -1 86 241.274 1 ↓
Mid Mid (pH 6-8) 1.64 3.54 -33.12 4 5 0 87 242.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-hydrazino-5,6-dimethyl-5H-indeno[1,2-c]pyridazin-9-ol (5R)-3-hydrazino-5,6-dimethyl-5H…

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) 1.64 3.89 -29.43 4 5 0 84 242.282 1 ↓
Hi High (pH 8-9.5) 1.64 3.75 -40.87 3 5 -1 86 241.274 1 ↓
Mid Mid (pH 6-8) 1.64 3.55 -33.15 4 5 0 87 242.282 1 ↓

Parameters Provided:

ring.id = 196287
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 = 196287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=196287&filter.purchasability=annotated

Embed Link to Results