UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143623
36143623
13580371
13580371
26975416
26975416

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Popular Name: (2S,3R,4S,5S)-2-(4-amino-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)sulfanylmethyl]pyrrolid (2S,3R,4S,5S)-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 6 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 2 0.47 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 2 0.47 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) 0.61 2.04 -48.92 7 7 1 125 376.437 4 ↓
Mid Mid (pH 6-8) 0.61 0.94 -12.55 6 7 0 120 375.429 4 ↓

Analogs

36143620
36143620

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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 6 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 2 0.47 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 2 0.47 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) 0.61 1.93 -47.55 7 7 1 125 376.437 4 ↓
Mid Mid (pH 6-8) 0.61 0.77 -12.69 6 7 0 120 375.429 4 ↓

Analogs

36143631
36143631
3960046
3960046
26981813
26981813

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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 1 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.166 0.53 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.166 0.53 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) 1.12 2.5 -48.06 7 7 1 125 392.892 4 ↓
Mid Mid (pH 6-8) 1.12 1.38 -12.12 6 7 0 120 391.884 4 ↓

Analogs

3960046
3960046
36143626
36143626

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.166 0.53 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.166 0.53 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) 1.12 2.38 -46.76 7 7 1 125 392.892 4 ↓
Mid Mid (pH 6-8) 1.12 1.22 -12.28 6 7 0 120 391.884 4 ↓

Parameters Provided:

ring.id = 68593
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 = 68593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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