UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[2-(6-methyl-2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]-1-[3-[(2R)-tetrahydropyran-2-yl 5-[2-(6-methyl-2-pyridyl)-5,6-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 1830 0.24 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 2430 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 1830 0.24 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 2430 0.23 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) 3.90 14.02 -20.54 0 7 0 67 457.578 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(6-methyl-2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]-1-[3-[(2S)-tetrahydropyran-2-yl 5-[2-(6-methyl-2-pyridyl)-5,6-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 1830 0.24 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 2430 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 1830 0.24 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 2430 0.23 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) 3.90 14 -19.99 0 7 0 67 457.578 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]-1-[3-[(2R)-tetrahydropyran-2-yl]oxypropy 5-[2-(2-pyridyl)-5,6-dihydro-4H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 6580 0.22 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 5890 0.22 Functional ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 6580 0.22 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 4700 0.23 Functional ≤ 10μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 4700 0.23 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) 3.85 13.43 -20.52 0 7 0 67 443.551 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]-1-[3-[(2S)-tetrahydropyran-2-yl]oxypropy 5-[2-(2-pyridyl)-5,6-dihydro-4H-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 6580 0.22 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 5890 0.22 Functional ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 6580 0.22 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 4700 0.23 Functional ≤ 10μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 4700 0.23 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) 3.85 13.41 -19.99 0 7 0 67 443.551 7 ↓

Parameters Provided:

ring.id = 226449
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 = 226449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226449&filter.purchasability=annotated

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