UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

655345
655345

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]acetic-acid-methyl-ester 2-[(4R)-6-bromo-2-methyl-4-pheny…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.31 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) 4.35 10.54 -12.38 0 4 0 42 373.25 4 ↓

Analogs

655343
655343

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl]acetic-acid-methyl-ester 2-[(4S)-6-bromo-2-methyl-4-pheny…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.31 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) 4.35 10.36 -9.62 0 4 0 42 373.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]acetic-acid-methyl-ester 2-[(4S)-6-chloro-2-methyl-4-phen…

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9400 0.31 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) 4.22 1.82 -9.69 0 4 0 41 328.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-6-chloro-2-methyl-4-phenyl-4H-quinazolin-3-yl]acetic-acid-methyl-ester 2-[(4R)-6-chloro-2-methyl-4-phen…

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9400 0.31 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) 4.22 1.85 -9.57 0 4 0 41 328.799 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-keto-3-(3-nitrophenyl)propyl]amino]benzoic-acid-butyl-ester 4-[[3-keto-3-(3-nitrophenyl)prop…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.29 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 960 0.31 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) 4.76 1.74 -20.31 1 7 0 101 370.405 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-anilino-1-(3-nitrophenyl)propan-1-one 3-anilino-1-(3-nitrophenyl)propa…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 1010 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) 3.15 8.37 -16.62 1 5 0 75 270.288 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,3-dimethylanilino)-1-(3-nitrophenyl)propan-1-one 3-(2,3-dimethylanilino)-1-(3-nit…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 150 0.43 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) 3.95 1.19 -16.76 1 5 0 74 298.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-fluoroanilino)-1-(3-nitrophenyl)propan-1-one 3-(3-fluoroanilino)-1-(3-nitroph…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.37 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 820 0.41 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) 3.29 8.44 -16.71 1 5 0 75 288.278 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4'-Methylsulfonyl-3-(1-piperidyl)propiophenone hydrochloride; 4'-Methylsulfonyl-3-piperidinopropiophenone hydrochloride; LS-125443; Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride 4'-Methylsulfonyl-3-(1-piperidyl…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.36 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 950 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) 1.54 -2.04 -50.03 1 4 1 55 296.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-dimethylamino-1-(4-methylsulfonylphenyl)-propan-1-one 3-dimethylamino-1-(4-methylsulfo…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.46 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 550 0.52 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) 0.63 -1.36 -51.18 1 4 1 55 256.347 5 ↓

Analogs

34543218
34543218
39372435
39372435
1572430
1572430

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-Dichlorophenyl)-3-dimethylamino-1-propanonehydrochloride 1-(3,4-Dichlorophenyl)-3-dimethy…

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 1000 0.56 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) 3.04 1.99 -46.01 1 2 1 21 247.145 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-125196 LS-125196

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 340 0.57 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 680 0.54 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) 1.70 7.73 -54.13 1 5 1 67 223.252 5 ↓

Analogs

22141174
22141174
1533450
1533450

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-ditert-butyl-4-hydroxy-benzyl)-(2-hydroxyethyl)ammonium (3,5-ditert-butyl-4-hydroxy-benz…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 3010 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) 3.91 -1.51 -38.79 4 3 1 57 280.432 6 ↓

Parameters Provided:

annotation.name = TYTR_TRYBB
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'TYTR\\_TRYBB' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=TYTR_TRYBB&filter.purchasability=purchasable

Embed Link to Results