Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_e04bl8aupgf9a6p2vg7p1aa8p1, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143638
36143638

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1-[[(4S)-4-amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(phenylsulfanylmethyl (3R,4R)-1-[[(4S)-4-amino-4,5-dih…

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 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 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) 1.32 5.19 -207.96 8 6 3 94 360.507 5 ↓
Hi High (pH 8-9.5) 1.32 2.19 -37.24 6 6 1 91 358.491 5 ↓
Mid Mid (pH 6-8) 1.32 4.88 -101.4 7 6 2 92 359.499 5 ↓

Analogs

36143635
36143635

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-1-[[(4S)-4-amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(phenylsulfanylmethyl (3R,4S)-1-[[(4S)-4-amino-4,5-dih…

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 2 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 0.17 0.55 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) 1.32 4.77 -207.07 8 6 3 94 360.507 5 ↓
Hi High (pH 8-9.5) 1.32 1.99 -34.92 6 6 1 91 358.491 5 ↓
Hi High (pH 8-9.5) 1.32 2.03 -36.99 6 6 1 91 358.491 5 ↓

Analogs

36143649
36143649

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-1-[[(4S)-4-amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzyloxymethyl)pyrr (3R,4S)-1-[[(4S)-4-amino-4,5-dih…

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 85 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 42 0.40 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 42 0.40 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) 0.84 4.83 -204.45 8 7 3 103 358.466 6 ↓
Hi High (pH 8-9.5) 0.84 1.07 -37.49 6 7 1 101 356.45 6 ↓
Mid Mid (pH 6-8) 0.84 4.53 -98.42 7 7 2 102 357.458 6 ↓

Analogs

36143643
36143643

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1-[[(4S)-4-amino-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-4-(benzyloxymethyl)pyrr (3R,4R)-1-[[(4S)-4-amino-4,5-dih…

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 85 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 42 0.40 Binding ≤ 1μM
MTAP_HUMAN Q13126 S-methyl-5-thioadenosine Phosphorylase, Human 42 0.40 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) 0.84 3.63 -203.04 8 7 3 103 358.466 6 ↓
Hi High (pH 8-9.5) 0.84 0.87 -35.02 6 7 1 101 356.45 6 ↓
Mid Mid (pH 6-8) 0.84 3.32 -100.27 7 7 2 102 357.458 6 ↓

Parameters Provided:

ring.id = 68599
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 = 68599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68599&filter.purchasability=annotated

Embed Link to Results