UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methoxyBLAHone methoxyBLAHone

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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 6800 0.43 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 124 0.57 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 50 0.60 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 124 0.57 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 50 0.60 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) 1.33 -0.47 -13.26 1 5 0 64 267.335 1 ↓

Analogs

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Popular Name: 9-azido-3,4-dihydro-2H-benzothiopheno[2,3-f][1,4]thiazepin-5-one 9-azido-3,4-dihydro-2H-benzothio…

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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 75 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 74.9 0.55 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2200 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) 3.59 2.8 -9.85 1 5 0 79 276.346 1 ↓

Parameters Provided:

ring.id = 466359
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 = 466359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466359&filter.purchasability=annotated

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