UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34043163
34043163

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-bis(4-nitrophenyl)-1H-pyrazolo[5,4-c]pyridazin-3-amine 4,5-bis(4-nitrophenyl)-1H-pyrazo…

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) 3.33 7.89 -23.77 3 11 0 172 377.32 4 ↓
Ref Reference (pH 7) 3.33 8.71 -13.27 3 11 0 172 377.32 4 ↓

Analogs

34043163
34043163

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-bis[4-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-c]pyridazin-3-amine 4,5-bis[4-(trifluoromethyl)pheny…

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) 5.21 9.27 -14.37 3 5 0 80 423.32 4 ↓
Ref Reference (pH 7) 5.21 9.29 -7.98 3 5 0 80 423.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4,5-diphenyl-1H-pyrazolo[4,5-e]pyridazin-3-yl)-1-ethyl-urea 3-(4,5-diphenyl-1H-pyrazolo[4,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 7500 0.27 Binding ≤ 10μM
CDK1-3-E Cyclin-dependent Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 7500 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK1_HUMAN P06493 Cyclin-dependent Kinase 1, Human 7500 0.27 Binding ≤ 10μM
CCNB_MARGL P15206 G2/mitotic-specific Cyclin B, Margl 7500 0.27 Binding ≤ 10μM

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) 3.82 7.91 -15.26 3 7 0 96 358.405 4 ↓
Ref Reference (pH 7) 3.82 7.91 -14.65 3 7 0 96 358.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5-diphenyl-1H-pyrazolo[4,5-e]pyridazin-3-yl)acetamide N-(4,5-diphenyl-1H-pyrazolo[4,5-…

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) 3.15 8.41 -16.51 2 6 0 84 329.363 3 ↓
Ref Reference (pH 7) 3.15 8.41 -15.08 2 6 0 84 329.363 3 ↓

Parameters Provided:

ring.id = 222554
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 = 222554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222554&filter.purchasability=annotated

Embed Link to Results