UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[1-[2-(4-pyridyl)ethyl]indol-3-yl]ethanamine 2-[1-[2-(4-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) 1.65 8.01 -49.9 3 3 1 45 266.368 5 ↓
Lo Low (pH 4.5-6) 1.65 8.46 -89.42 4 3 2 47 267.376 5 ↓

Analogs

5934742
5934742

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Popular Name: 1-[2-(4-pyridyl)ethyl]indol-5-amine 1-[2-(4-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) 1.80 7.04 -8.29 2 3 0 44 237.306 3 ↓
Lo Low (pH 4.5-6) 1.80 7.5 -40.3 3 3 1 45 238.314 3 ↓

Analogs

4973403
4973403

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Popular Name: 2-[1-[2-(4-pyridyl)ethyl]indol-3-yl]acetic 2-[1-[2-(4-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) 2.10 10.53 -53.12 0 4 -1 58 279.319 5 ↓
Lo Low (pH 4.5-6) 2.10 10.99 -76.88 1 4 0 59 280.327 5 ↓

Analogs

9239690
9239690

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Popular Name: 1-[2-(4-pyridyl)ethyl]indole-3-carboxylic 1-[2-(4-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) 2.24 9.72 -58.63 0 4 -1 58 265.292 4 ↓
Lo Low (pH 4.5-6) 2.24 10.18 -84.16 1 4 0 59 266.3 4 ↓

Analogs

4932269
4932269

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Popular Name: 1-[2-(4-pyridyl)ethyl]indole-2-carboxylic 1-[2-(4-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) 2.55 9.47 -49.86 0 4 -1 58 265.292 4 ↓
Lo Low (pH 4.5-6) 2.55 9.93 -62.01 1 4 0 59 266.3 4 ↓

Parameters Provided:

ring.id = 316798
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 = 316798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=316798&filter.purchasability=annotated

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