UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-4-hydroxy-2-[(1-methyl-4-phenyl-pyrrolo[2,3-b]pyridin-3-yl)methylene]benzofuran-3-one (2Z)-4-hydroxy-2-[(1-methyl-4-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 89 0.35 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 3.45 0.42 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 89 0.35 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 3.45 0.42 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 89 0.35 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 200 0.33 Functional ≤ 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) 4.01 9.82 -15.1 1 5 0 68 368.392 2 ↓
Hi High (pH 8-9.5) 4.01 10.59 -59.59 0 5 -1 71 367.384 2 ↓

Analogs

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Popular Name: 3-[3-[(Z)-(4-hydroxy-3-oxo-benzofuran-2-ylidene)methyl]-1-methyl-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dim 3-[3-[(Z)-(4-hydroxy-3-oxo-benzo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 18 0.33 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 369 0.27 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 18 0.33 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 369 0.27 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 18 0.33 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 369 0.27 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 600 0.26 Functional ≤ 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) 2.95 9.66 -19.39 1 7 0 89 439.471 3 ↓
Hi High (pH 8-9.5) 2.95 10.48 -62.59 0 7 -1 91 438.463 3 ↓

Parameters Provided:

ring.id = 543655
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 = 543655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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