Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_vemknedci3jr3c7ruhdf1sbml2, 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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-N-methyl-piperidine-4-carboxamide 1-[3-[2-(cyclohexylamino)-4-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.36 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.36 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) 3.77 9.99 -16.33 2 7 0 83 444.583 5 ↓
Mid Mid (pH 6-8) 3.77 10.47 -40.91 3 7 1 84 445.591 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxamide 1-[3-[2-(cyclohexylamino)-4-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 204 0.29 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 204 0.29 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) 3.39 8.48 -16.06 3 7 0 97 430.556 5 ↓
Mid Mid (pH 6-8) 3.39 8.96 -40.88 4 7 1 98 431.564 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1-[4-(aminomethyl)-1-piperidyl]-2,6-naphthyridin-3-yl]-N-cyclohexyl-pyridin-2-amine 4-[1-[4-(aminomethyl)-1-piperidy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.41 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.41 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) 3.46 9.83 -54.48 4 6 1 82 417.581 5 ↓
Mid Mid (pH 6-8) 3.46 10.31 -90.3 5 6 2 83 418.589 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidin-4-ol 1-[3-[2-(cyclohexylamino)-4-pyri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 474 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 15 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 15 0.37 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) 2.91 8.49 -11.07 2 6 0 74 403.53 4 ↓
Mid Mid (pH 6-8) 2.91 8.98 -36.67 3 6 1 75 404.538 4 ↓

Parameters Provided:

ring.id = 189156
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 = 189156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=189156&filter.purchasability=annotated

Embed Link to Results