UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143609
36143609
26961672
26961672

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Popular Name: (2R,3S,4R,5R)-2-(4-amino-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(2-fluoroethylsulfanylmethyl)pyrrolidine (2R,3S,4R,5R)-2-(4-amino-3H-pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTAP-1-E S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 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) -0.79 0.1 -44.02 7 7 1 125 328.393 5 ↓
Mid Mid (pH 6-8) -0.79 -1 -11.15 6 7 0 120 327.385 5 ↓

Analogs

36143606
36143606

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Popular Name: (2S,3S,4R,5R)-2-(4-amino-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(2-fluoroethylsulfanylmethyl)pyrrolidine (2S,3S,4R,5R)-2-(4-amino-3H-pyrr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTAP-1-E S-methyl-5-thioadenosine Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 20 0.49 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) -0.79 -0.31 -48.99 7 7 1 125 328.393 5 ↓
Mid Mid (pH 6-8) -0.79 -1.44 -16.56 6 7 0 120 327.385 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (2R,3S,4R,5R)-2-(4-amino-5H-pyrr…

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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) -2.24 -6.86 -12.87 7 8 0 140 265.273 2 ↓
Mid Mid (pH 6-8) -2.24 -5.57 -43.14 8 8 1 145 266.281 2 ↓

Parameters Provided:

ring.id = 68584
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 = 68584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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