Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_v8gsk3l9ttttu10sv54df4jjj2, 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

36140503
36140503
14954115
14954115

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] [(3aR,6aS)-1,2,3,3a,4,5,6,6a-oct…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 5 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.3 0.30 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.3 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) 6.33 6.9 -16.38 3 8 0 116 558.741 13 ↓

Analogs

36140499
36140499
14954115
14954115

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] [(3aR,6aS)-1,2,3,3a,4,5,6,6a-oct…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 5 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.3 0.30 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 5.3 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) 6.33 8.39 -13.62 3 8 0 116 558.741 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,6aS)-octahydro-1-pentalenamine (1S,3aS,6aS)-octahydro-1-pentale…

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) 1.23 3.19 -41.2 3 1 1 28 126.223 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3aS,6S,6aR)-2-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-diol (1S,2R,3aS,6S,6aR)-2-(6-aminopur…

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) 0.28 3.18 -7.37 4 7 0 110 275.312 1 ↓
Lo Low (pH 4.5-6) 0.28 3.65 -32.66 5 7 1 111 276.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3aR,6S,6aR)-2-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-diol (1S,2R,3aR,6S,6aR)-2-(6-aminopur…

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) 0.28 2.65 -8.32 4 7 0 110 275.312 1 ↓
Lo Low (pH 4.5-6) 0.28 3.12 -34.33 5 7 1 111 276.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,3aR,6S,6aR)-2-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-diol (1S,2S,3aR,6S,6aR)-2-(6-aminopur…

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) 0.28 2.58 -11.04 4 7 0 110 275.312 1 ↓
Lo Low (pH 4.5-6) 0.28 3.05 -36.82 5 7 1 111 276.32 1 ↓

Parameters Provided:

ring.id = 67138
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 = 67138 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67138&filter.purchasability=annotated

Embed Link to Results