UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8701083
8701083

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Popular Name: 1-[2-(2-pyridyl)ethyl]indol-5-amine 1-[2-(2-pyridyl)ethyl]indol-5-amine

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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) 1.91 7.03 -7.22 2 3 0 44 237.306 3 ↓
Lo Low (pH 4.5-6) 1.91 7.38 -38.57 3 3 1 45 238.314 3 ↓

Analogs

21987183
21987183

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Popular Name: 1-[2-(2-pyridyl)ethyl]indol-6-amine 1-[2-(2-pyridyl)ethyl]indol-6-amine

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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) 1.91 7.03 -7.11 2 3 0 44 237.306 3 ↓
Lo Low (pH 4.5-6) 1.91 7.39 -37.4 3 3 1 45 238.314 3 ↓

Analogs

4973403
4973403

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Popular Name: 2-[1-[2-(2-pyridyl)ethyl]indol-3-yl]acetic 2-[1-[2-(2-pyridyl)ethyl]indol-3…

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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) 2.21 10.52 -54.45 0 4 -1 58 279.319 5 ↓
Lo Low (pH 4.5-6) 2.21 10.87 -74.28 1 4 0 59 280.327 5 ↓

Analogs

9239690
9239690

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Popular Name: 1-[2-(2-pyridyl)ethyl]indole-3-carboxylic 1-[2-(2-pyridyl)ethyl]indole-3-c…

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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) 2.36 9.71 -59.95 0 4 -1 58 265.292 4 ↓
Lo Low (pH 4.5-6) 2.36 10.06 -81.7 1 4 0 59 266.3 4 ↓

Analogs

4932269
4932269

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Popular Name: 1-[2-(2-pyridyl)ethyl]indole-2-carboxylic 1-[2-(2-pyridyl)ethyl]indole-2-c…

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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) 2.67 9.46 -56.7 0 4 -1 58 265.292 4 ↓
Lo Low (pH 4.5-6) 2.67 9.81 -57.72 1 4 0 59 266.3 4 ↓

Parameters Provided:

ring.id = 562216
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 = 562216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=562216&filter.purchasability=annotated

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