UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-[(5-nitro-2-furyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine N6-[(5-nitro-2-furyl)methyleneam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 80 0.52 Functional ≤ 10μM
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 380 0.47 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 2100 0.42 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 25 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 100 0.52 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 230 0.49 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 25 0.56 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 2100 0.42 Functional ≤ 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) -0.14 5.54 -23.75 5 11 0 174 264.205 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4,N6,N6-tetramethyl-N2-[(5-nitro-2-furyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine N4,N4,N6,N6-tetramethyl-N2-[(5-n…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 300 0.40 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 380 0.39 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 3 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 200 0.41 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 3 0.52 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 380 0.39 Functional ≤ 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) 2.17 11.8 -23.84 1 11 0 129 320.313 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-(2-furylmethyleneamino)-1,3,5-triazine-2,4,6-triamine N6-(2-furylmethyleneamino)-1,3,5…

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) -0.22 5.52 -12.62 5 8 0 128 219.208 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-[(Z)-(5-nitro-2-furyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine N6-[(Z)-(5-nitro-2-furyl)methyle…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 0.1 0.74 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 0.1 0.74 Functional ≤ 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) -0.14 5.78 -21.65 5 11 0 174 264.205 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N6-[(Z)-2-furylmethyleneamino]-1,3,5-triazine-2,4,6-triamine N6-[(Z)-2-furylmethyleneamino]-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) -0.22 5.81 -12.67 5 8 0 128 219.208 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2,N6-dimethyl-N4-[(Z)-(5-nitro-2-furyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine N2,N6-dimethyl-N4-[(Z)-(5-nitro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 0.1 0.67 Functional ≤ 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) 1.45 7.98 -22 3 11 0 146 292.259 6 ↓
Lo Low (pH 4.5-6) 1.45 8.39 -34.49 4 11 1 147 293.267 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4,N4,N6,N6-tetramethyl-N2-[(Z)-(5-nitro-2-furyl)methyleneamino]-1,3,5-triazine-2,4,6-triamine N4,N4,N6,N6-tetramethyl-N2-[(Z)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 0.1 0.61 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 0.1 0.61 Functional ≤ 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) 2.17 11.95 -22.57 1 11 0 129 320.313 6 ↓
Lo Low (pH 4.5-6) 2.17 12.27 -33.13 2 11 1 130 321.321 6 ↓

Parameters Provided:

ring.id = 150589
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 = 150589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150589&filter.purchasability=annotated

Embed Link to Results