UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3960547
3960547
3960545
3960545
3960544
3960544

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

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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 9.05 -14.45 1 4 0 47 300.365 2 ↓

Analogs

3960547
3960547
3960545
3960545

Draw Identity 99% 90% 80% 70%

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

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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 4100 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 4100 0.30 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) 3.51 11.36 -14.79 0 4 0 36 328.419 2 ↓

Analogs

3960547
3960547
3960545
3960545

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.45 10.78 -14.66 0 4 0 36 314.392 2 ↓

Parameters Provided:

ring.id = 226401
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 = 226401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226401&filter.purchasability=annotated

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