UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-chlorobenzyl)-(5H-pyrimido[5,4-b]indol-4-yl)amine (2-chlorobenzyl)-(5H-pyrimido[5,…

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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) 3.87 -2.67 -9.34 2 4 0 53 308.772 3 ↓

Analogs

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Popular Name: (8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-(4-fluorobenzyl)amine (8-chloro-5H-pyrimido[5,4-b]indo…

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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) 4.06 -1.9 -9.17 2 4 0 53 326.762 3 ↓

Analogs

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Popular Name: benzyl-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)amine benzyl-(8-chloro-5H-pyrimido[5,4…

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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) 3.89 -2.64 -8.34 2 4 0 53 308.772 3 ↓

Analogs

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Popular Name: benzyl-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amine benzyl-(8-ethoxy-5H-pyrimido[5,4…

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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) 3.65 -2.47 -10.56 2 5 0 62 318.38 5 ↓

Analogs

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Popular Name: (4-fluorobenzyl)-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amine (4-fluorobenzyl)-(8-methoxy-5H-p…

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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) 3.44 -1.75 -11.45 2 5 0 62 322.343 4 ↓

Analogs

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Popular Name: o-anisyl(5H-pyrimido[5,4-b]indol-4-yl)amine o-anisyl(5H-pyrimido[5,4-b]indol…

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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) 3.25 -2.42 -10.2 2 5 0 62 304.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorobenzyl)-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amine (2-chlorobenzyl)-(8-methoxy-5H-p…

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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) 3.90 -2.67 -11.28 2 5 0 62 338.798 4 ↓

Parameters Provided:

ring.id = 221051
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 = 221051 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221051&filter.purchasability=annotated

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