UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4139210
4139210

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Popular Name: (2S)-1-(p-anisidino)-3-phenothiazin-10-yl-propan-2-ol (2S)-1-(p-anisidino)-3-phenothia…

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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) 4.97 -3.48 -11.55 2 4 0 46 378.497 6 ↓

Analogs

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Popular Name: (2S)-1-(2,5-dimethylanilino)-3-phenothiazin-10-yl-propan-2-ol (2S)-1-(2,5-dimethylanilino)-3-p…

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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) 5.74 -2.61 -9.99 2 3 0 37 376.525 5 ↓

Analogs

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Popular Name: (2R)-1-(2,5-dimethylanilino)-3-phenothiazin-10-yl-propan-2-ol (2R)-1-(2,5-dimethylanilino)-3-p…

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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) 5.74 -2.62 -9.94 2 3 0 37 376.525 5 ↓

Analogs

31555328
31555328
31559568
31559568

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Popular Name: (4-tert-butylphenyl)-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethyl-ammonium (4-tert-butylphenyl)-[3-(2-chlor…

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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 570 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 570 0.28 Binding ≤ 1μM
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 570 0.28 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) 4.46 18.17 -40.11 0 2 1 5 452.087 6 ↓

Analogs

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Popular Name: 1-(allylanilino)-3-(10H-phenothiazin-10-yl)-2-propanol 1-(allylanilino)-3-(10H-phenothi…

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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) 5.80 -0.64 -11.03 1 3 0 28 388.536 7 ↓

Analogs

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Popular Name: 1-(allylanilino)-3-(10H-phenothiazin-10-yl)-2-propanol 1-(allylanilino)-3-(10H-phenothi…

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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) 5.80 -0.78 -11.17 1 3 0 28 388.536 7 ↓

Parameters Provided:

ring.id = 222281
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 = 222281 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222281&filter.purchasability=annotated

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