UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-8-[(2-iodo-4,5-dimethoxy-phenyl)methyl]-9-pent-4-ynyl-purin-6-amine 2-fluoro-8-[(2-iodo-4,5-dimethox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.21 9.13 -13.99 2 7 0 88 495.296 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine 8-[(2-bromo-4,5-dimethoxy-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.94 8.6 -14.56 2 7 0 88 448.296 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine 8-[(2-chloro-4,5-dimethoxy-pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 4600 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 4500 0.27 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) 3.81 8.46 -14.81 2 7 0 88 403.845 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-butyl-8-[(2-chloro-5-methoxy-phenyl)methyl]purin-6-amine 9-butyl-8-[(2-chloro-5-methoxy-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.47 8.96 -10.36 2 6 0 79 345.834 6 ↓
Lo Low (pH 4.5-6) 4.47 9.21 -33.54 3 6 1 80 346.842 6 ↓
Lo Low (pH 4.5-6) 4.47 4.87 -28.47 3 6 1 80 346.842 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2-bromo-5-methoxy-phenyl)methyl]-9-butyl-purin-6-amine 8-[(2-bromo-5-methoxy-phenyl)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 8000 0.30 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) 4.60 9.11 -10 2 6 0 79 390.285 6 ↓
Lo Low (pH 4.5-6) 4.60 9.36 -33.34 3 6 1 80 391.293 6 ↓
Lo Low (pH 4.5-6) 4.60 5.05 -28.35 3 6 1 80 391.293 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-butyl-8-[(2-iodo-5-methoxy-phenyl)methyl]purin-6-amine 9-butyl-8-[(2-iodo-5-methoxy-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 5000 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) 4.87 9.63 -9.34 2 6 0 79 437.285 6 ↓
Lo Low (pH 4.5-6) 4.87 9.88 -32.9 3 6 1 80 438.293 6 ↓
Lo Low (pH 4.5-6) 4.87 5.6 -27.93 3 6 1 80 438.293 6 ↓

Parameters Provided:

ring.id = 224268
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 = 224268 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224268&filter.purchasability=annotated

Embed Link to Results