UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12652468
12652468
12652472
12652472
22204932
22204932
22204935
22204935
22204938
22204938

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Popular Name: (3aR,10R)-2-propyl-10-(3,4,5-trimethoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-qu (3aR,10R)-2-propyl-10-(3,4,5-tri…

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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) 3.52 9.6 -14.65 1 8 0 84 449.507 6 ↓

Analogs

12652468
12652468
12652472
12652472
22204932
22204932
22204935
22204935
22204938
22204938

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,10S)-2-propyl-10-(3,4,5-trimethoxyphenyl)-3a,4,9,10-tetrahydroimidazo[1,5-b]$b-carboline-1,3-qu (3aR,10S)-2-propyl-10-(3,4,5-tri…

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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) 3.52 9.93 -13.19 1 8 0 84 449.507 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dichlorophenyl)-ethyl-BLAHdione (3,4-dichlorophenyl)-ethyl-BLAHd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8750 0.25 Binding ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 4780 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 8750 0.25 Binding ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 4780 0.27 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) 4.67 10.61 -8.96 1 5 0 56 414.292 2 ↓

Parameters Provided:

ring.id = 231846
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 = 231846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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