UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(ethylamino)-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carboxamide 2-[2-(ethylamino)-4-pyridyl]-6-p…

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 4 0.49 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 4 0.49 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 31 0.44 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 4 0.49 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 31 0.44 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) 0.38 3.06 -50.86 5 7 1 101 327.412 5 ↓
Hi High (pH 8-9.5) 0.38 1.75 -12.16 4 7 0 96 326.404 5 ↓
Mid Mid (pH 6-8) 0.38 3.53 -91.42 6 7 2 102 328.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(isopropylamino)-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carboxamide 2-[2-(isopropylamino)-4-pyridyl]…

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 438 0.36 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.50 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.45 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.50 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.45 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) 0.68 3.76 -51 5 7 1 101 341.439 5 ↓
Hi High (pH 8-9.5) 0.68 2.47 -12.03 4 7 0 96 340.431 5 ↓
Mid Mid (pH 6-8) 0.68 4.24 -91.26 6 7 2 102 342.447 5 ↓

Parameters Provided:

ring.id = 192446
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 = 192446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=192446&filter.purchasability=annotated

Embed Link to Results